benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate

C234H251IN32O32 — CID 159206391

IUPACbenzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)c1ccncc1Cc1c(-c2ccccc2)cnn1[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C.COC(=O)c1ccncc1Cc1c(-c2ccccc2)cnn1[C@@H]1CN(C)C[C@H]1C.COC(=O)c1ccncc1Cc1c(-c2ccccc2)cnn1[C@@H]1CNC[C@H]1C.COC(=O)c1ccncc1I.C[C@@H]1CC(C(=O)OCc2ccccc2)C[C@H]1n1ncc(-c2ccccc2)c1N.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1OC(=O)c1ccccc1.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.C[C@@H]1CN(C)C[C@H]1n1ncc(-c2ccccc2)c1Cc1cnccc1C(=O)O.C[C@@H]1CNC[C@H]1n1ncc(-c2ccccc2)c1Cc1cnccc1C(=O)O.Cc1c(-c2ccccc2)cnn1[C@@H]1CC(C(=O)OCc2ccccc2)C[C@H]1C.O=C(O)c1ccccc1.O=[N+]([O-])c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C30H30N4O4.C24H26N2O2.C23H26N4O2.C23H25N3O2.2C22H24N4O2.C21H22N4O2.C20H21NO4.2C13H17NO3.C9H7N3O2.C7H6INO2.C7H6O2/c1-21-18-33(30(36)38-20-22-9-5-3-6-10-22)19-28(21)34-27(26(17-32-34)23-11-7-4-8-12-23)15-24-16-31-14-13-25(24)29(35)37-2;1-17-13-21(24(27)28-16-19-9-5-3-6-10-19)14-23(17)26-18(2)22(15-25-26)20-11-7-4-8-12-20;1-16-14-26(2)15-22(16)27-21(20(13-25-27)17-7-5-4-6-8-17)11-18-12-24-10-9-19(18)23(28)29-3;1-16-12-19(23(27)28-15-17-8-4-2-5-9-17)13-21(16)26-22(24)20(14-25-26)18-10-6-3-7-11-18;1-15-13-25(2)14-21(15)26-20(10-17-11-23-9-8-18(17)22(27)28)19(12-24-26)16-6-4-3-5-7-16;1-15-11-24-14-21(15)26-20(19(13-25-26)16-6-4-3-5-7-16)10-17-12-23-9-8-18(17)22(27)28-2;1-14-10-23-13-20(14)25-19(9-16-11-22-8-7-17(16)21(26)27)18(12-24-25)15-5-3-2-4-6-15;1-15-12-21(20(23)24-14-16-8-4-2-5-9-16)13-18(15)25-19(22)17-10-6-3-7-11-17;2*1-10-7-14(8-12(10)15)13(16)17-9-11-5-3-2-4-6-11;13-12(14)9-8(6-10-11-9)7-4-2-1-3-5-7;1-11-7(10)5-2-3-9-4-6(5)8;8-7(9)6-4-2-1-3-5-6/h3-14,16-17,21,28H,15,18-20H2,1-2H3;3-12,15,17,21,23H,13-14,16H2,1-2H3;4-10,12-13,16,22H,11,14-15H2,1-3H3;2-11,14,16,19,21H,12-13,15,24H2,1H3;3-9,11-12,15,21H,10,13-14H2,1-2H3,(H,27,28);3-9,12-13,15,21,24H,10-11,14H2,1-2H3;2-8,11-12,14,20,23H,9-10,13H2,1H3,(H,26,27);2-11,15,18H,12-14H2,1H3;2*2-6,10,12,15H,7-9H2,1H3;1-6H,(H,10,11);2-4H,1H3;1-5H,(H,8,9)/t21-,28-;17-,21?,23-;16-,22-;16-,19?,21-;2*15-,21-;14-,20-;15-,18+;10-,12+;10-,12-;;;/m1111111111.../s1
InChIKeyKPYDJISERPDOLH-UXSFPORBSA-N
MW4150.68 g/mol
LogP39.34
Rot. Bonds49

About benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate

benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate (PubChem CID 159206391) has the molecular formula C234H251IN32O32 and a molecular weight of 4150.68 g/mol. Its IUPAC name is benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate
PubChem CID159206391
Molecular FormulaC234H251IN32O32
Molecular Weight4150.68 g/mol
Exact Mass4147.80
IUPAC Namebenzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)c1ccncc1Cc1c(-c2ccccc2)cnn1[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C.COC(=O)c1ccncc1Cc1c(-c2ccccc2)cnn1[C@@H]1CN(C)C[C@H]1C.COC(=O)c1ccncc1Cc1c(-c2ccccc2)cnn1[C@@H]1CNC[C@H]1C.COC(=O)c1ccncc1I.C[C@@H]1CC(C(=O)OCc2ccccc2)C[C@H]1n1ncc(-c2ccccc2)c1N.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1OC(=O)c1ccccc1.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.C[C@@H]1CN(C)C[C@H]1n1ncc(-c2ccccc2)c1Cc1cnccc1C(=O)O.C[C@@H]1CNC[C@H]1n1ncc(-c2ccccc2)c1Cc1cnccc1C(=O)O.Cc1c(-c2ccccc2)cnn1[C@@H]1CC(C(=O)OCc2ccccc2)C[C@H]1C.O=C(O)c1ccccc1.O=[N+]([O-])c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C30H30N4O4.C24H26N2O2.C23H26N4O2.C23H25N3O2.2C22H24N4O2.C21H22N4O2.C20H21NO4.2C13H17NO3.C9H7N3O2.C7H6INO2.C7H6O2/c1-21-18-33(30(36)38-20-22-9-5-3-6-10-22)19-28(21)34-27(26(17-32-34)23-11-7-4-8-12-23)15-24-16-31-14-13-25(24)29(35)37-2;1-17-13-21(24(27)28-16-19-9-5-3-6-10-19)14-23(17)26-18(2)22(15-25-26)20-11-7-4-8-12-20;1-16-14-26(2)15-22(16)27-21(20(13-25-27)17-7-5-4-6-8-17)11-18-12-24-10-9-19(18)23(28)29-3;1-16-12-19(23(27)28-15-17-8-4-2-5-9-17)13-21(16)26-22(24)20(14-25-26)18-10-6-3-7-11-18;1-15-13-25(2)14-21(15)26-20(10-17-11-23-9-8-18(17)22(27)28)19(12-24-26)16-6-4-3-5-7-16;1-15-11-24-14-21(15)26-20(19(13-25-26)16-6-4-3-5-7-16)10-17-12-23-9-8-18(17)22(27)28-2;1-14-10-23-13-20(14)25-19(9-16-11-22-8-7-17(16)21(26)27)18(12-24-25)15-5-3-2-4-6-15;1-15-12-21(20(23)24-14-16-8-4-2-5-9-16)13-18(15)25-19(22)17-10-6-3-7-11-17;2*1-10-7-14(8-12(10)15)13(16)17-9-11-5-3-2-4-6-11;13-12(14)9-8(6-10-11-9)7-4-2-1-3-5-7;1-11-7(10)5-2-3-9-4-6(5)8;8-7(9)6-4-2-1-3-5-6/h3-14,16-17,21,28H,15,18-20H2,1-2H3;3-12,15,17,21,23H,13-14,16H2,1-2H3;4-10,12-13,16,22H,11,14-15H2,1-3H3;2-11,14,16,19,21H,12-13,15,24H2,1H3;3-9,11-12,15,21H,10,13-14H2,1-2H3,(H,27,28);3-9,12-13,15,21,24H,10-11,14H2,1-2H3;2-8,11-12,14,20,23H,9-10,13H2,1H3,(H,26,27);2-11,15,18H,12-14H2,1H3;2*2-6,10,12,15H,7-9H2,1H3;1-6H,(H,10,11);2-4H,1H3;1-5H,(H,8,9)/t21-,28-;17-,21?,23-;16-,22-;16-,19?,21-;2*15-,21-;14-,20-;15-,18+;10-,12+;10-,12-;;;/m1111111111.../s1
InChIKeyKPYDJISERPDOLH-UXSFPORBSA-N
XLogP39.34
TPSA785.08 Ų
H-Bond Donors9
H-Bond Acceptors55
Rotatable Bonds49
Heavy Atoms299
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004150.68
LogP ≤ 539.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1055

Analyze benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-(3-amino-4-methylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-(4-methyl-3-nitropyrazol-1-yl)piperidine-1-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazol-3-yl]amino]pyridine-4-carboxylate;methyl 3-[(4-methyl-1-piperidin-3-ylpyrazol-3-yl)amino]pyridine-4-carboxylate;3-[(4-methyl-1-piperidin-3-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid
CID 157608093
benzyl (3R)-3-(5-amino-4-phenylpyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;benzyl (3S)-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate;benzyl (3R)-3-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-4-phenylpyrazol-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;benzyl (3R)-3-(5-nitro-4-phenylpyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;carbanide;methane;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[4-phenyl-1-[(3R)-1,2,3,4-tetrahydroquinolin-3-yl]pyrazol-5-yl]amino]pyridine-4-carboxylate;5-nitro-4-phenyl-1H-pyrazole;palladium
CID 159363717
3-[[1-(4-aminocyclohexyl)-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;tert-butyl N-(4-hydroxycyclohexyl)carbamate;carbanide;3-[[1-[4-(dimethylamino)cyclohexyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methane;methyl 3-[[1-(4-aminocyclohexyl)-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;1-(4-methylcyclohexyl)-4-phenylpyrazol-5-amine;methyl 3-[[1-[4-(dimethylamino)cyclohexyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;5-methyl-1-(4-methylcyclohexyl)-4-phenylpyrazole;methyl 3-[[1-(4-methylcyclohexyl)-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;5-nitro-4-phenyl-1H-pyrazole;palladium
CID 159616611
tert-butyl 4-(3-amino-4-phenylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(3-nitro-4-phenylpyrazol-1-yl)piperidine-1-carboxylate;methyl 3-iodopyridine-4-carboxylate;bis(methyl 3-[[1-(1-methylpiperidin-4-yl)-4-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate);methyl 3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-[(4-phenyl-1-piperidin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;5-nitro-4-phenyl-1H-pyrazole;3-[(4-phenyl-1-piperidin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid
CID 160305160
tert-butyl 3-(5-amino-4-phenylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-(5-methyl-4-phenylpyrazol-1-yl)piperidine-1-carboxylate;3-[[1-(1-ethylpiperidin-3-yl)-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-3-yl)-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[(4-phenyl-1-piperidin-3-ylpyrazol-5-yl)methyl]pyridine-4-carboxylate;5-nitro-4-phenyl-1H-pyrazole;3-[(4-phenyl-1-piperidin-3-ylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid
CID 160605998
tert-butyl 4-(5-amino-4-methylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-methyl-5-nitropyrazol-1-yl)piperidine-1-carboxylate;carbanide;3-[(1-cyclohexyl-4-methylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-5-yl]methyl]pyridine-4-carboxylic acid;4-methyl-5-nitro-1H-pyrazole;palladium
CID 161119403
tert-butyl 3-(5-amino-4-methylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-(4-methyl-3-nitropyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-(4-methyl-5-nitropyrazol-1-yl)piperidine-1-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[(4-methyl-1-piperidin-3-ylpyrazol-5-yl)methyl]pyridine-4-carboxylate;methyl 3-[[4-methyl-1-(1-propylpiperidin-3-yl)pyrazol-5-yl]methyl]pyridine-4-carboxylate;4-methyl-5-nitro-1H-pyrazole;propanal
CID 161673970
benzyl (3S,4S)-3-(4-amino-3-methylpyrazol-1-yl)-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;bis(benzyl (3R,4S)-3-hydroxy-4-methylpyrrolidine-1-carboxylate);benzyl (3S,4S)-3-methyl-4-(3-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;bromocopper(1+);carbanide;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[3-methyl-1-[(3S,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;5-methyl-4-nitro-1H-pyrazole
CID 161862620

Frequently Asked Questions

What is the IUPAC name of benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate?
The IUPAC name of benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate (CID 159206391) is benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate?
The canonical SMILES for benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate is COC(=O)c1ccncc1Cc1c(-c2ccccc2)cnn1[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C.COC(=O)c1ccncc1Cc1c(-c2ccccc2)cnn1[C@@H]1CN(C)C[C@H]1C.COC(=O)c1ccncc1Cc1c(-c2ccccc2)cnn1[C@@H]1CNC[C@H]1C.COC(=O)c1ccncc1I.C[C@@H]1CC(C(=O)OCc2ccccc2)C[C@H]1n1ncc(-c2ccccc2)c1N.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1OC(=O)c1ccccc1.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.C[C@@H]1CN(C)C[C@H]1n1ncc(-c2ccccc2)c1Cc1cnccc1C(=O)O.C[C@@H]1CNC[C@H]1n1ncc(-c2ccccc2)c1Cc1cnccc1C(=O)O.Cc1c(-c2ccccc2)cnn1[C@@H]1CC(C(=O)OCc2ccccc2)C[C@H]1C.O=C(O)c1ccccc1.O=[N+]([O-])c1[nH]ncc1-c1ccccc1.
What is the InChIKey of benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate?
The InChIKey is KPYDJISERPDOLH-UXSFPORBSA-N. The full InChI is InChI=1S/C30H30N4O4.C24H26N2O2.C23H26N4O2.C23H25N3O2.2C22H24N4O2.C21H22N4O2.C20H21NO4.2C13H17NO3.C9H7N3O2.C7H6INO2.C7H6O2/c1-21-18-33(30(36)38-20-22-9-5-3-6-10-22)19-28(21)34-27(26(17-32-34)23-11-7-4-8-12-23)15-24-16-31-14-13-25(24)29(35)37-2;1-17-13-21(24(27)28-16-19-9-5-3-6-10-19)14-23(17)26-18(2)22(15-25-26)20-11-7-4-8-12-20;1-16-14-26(2)15-22(16)27-21(20(13-25-27)17-7-5-4-6-8-17)11-18-12-24-10-9-19(18)23(28)29-3;1-16-12-19(23(27)28-15-17-8-4-2-5-9-17)13-21(16)26-22(24)20(14-25-26)18-10-6-3-7-11-18;1-15-13-25(2)14-21(15)26-20(10-17-11-23-9-8-18(17)22(27)28)19(12-24-26)16-6-4-3-5-7-16;1-15-11-24-14-21(15)26-20(19(13-25-26)16-6-4-3-5-7-16)10-17-12-23-9-8-18(17)22(27)28-2;1-14-10-23-13-20(14)25-19(9-16-11-22-8-7-17(16)21(26)27)18(12-24-25)15-5-3-2-4-6-15;1-15-12-21(20(23)24-14-16-8-4-2-5-9-16)13-18(15)25-19(22)17-10-6-3-7-11-17;2*1-10-7-14(8-12(10)15)13(16)17-9-11-5-3-2-4-6-11;13-12(14)9-8(6-10-11-9)7-4-2-1-3-5-7;1-11-7(10)5-2-3-9-4-6(5)8;8-7(9)6-4-2-1-3-5-6/h3-14,16-17,21,28H,15,18-20H2,1-2H3;3-12,15,17,21,23H,13-14,16H2,1-2H3;4-10,12-13,16,22H,11,14-15H2,1-3H3;2-11,14,16,19,21H,12-13,15,24H2,1H3;3-9,11-12,15,21H,10,13-14H2,1-2H3,(H,27,28);3-9,12-13,15,21,24H,10-11,14H2,1-2H3;2-8,11-12,14,20,23H,9-10,13H2,1H3,(H,26,27);2-11,15,18H,12-14H2,1H3;2*2-6,10,12,15H,7-9H2,1H3;1-6H,(H,10,11);2-4H,1H3;1-5H,(H,8,9)/t21-,28-;17-,21?,23-;16-,22-;16-,19?,21-;2*15-,21-;14-,20-;15-,18+;10-,12+;10-,12-;;;/m1111111111.../s1.
What are the key properties of benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate?
benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate has a molecular weight of 4150.68 g/mol, XLogP of 39.34, 49 rotatable bonds, 9 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;benzyl (3R,4R)-3-benzoyloxy-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate;3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate;3-[[1-[(3S,4R)-4-methylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;5-nitro-4-phenyl-1H-pyrazole;trans-benzyl (3R,4R)-3-(5-amino-4-phenylpyrazol-1-yl)-4-methylcyclopentane-1-carboxylate;trans-benzyl (3R,4R)-3-methyl-4-(5-methyl-4-phenylpyrazol-1-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 159206391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).