1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate

C73H89N15O10 — CID 158872495

IUPAC1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.Cc1cc(C(=O)NCC2CCN(C#N)C2)nn1Cc1ccccc1.Cc1cc(C(=O)NCC2CCN(C(=O)OC(C)(C)C)C2)nn1Cc1ccccc1.Cc1cc(C(=O)O)nn1Cc1ccccc1
InChIInChI=1S/C22H30N4O3.C18H21N5O.C14H16N2O2.C12H12N2O2.C7H10N2O2/c1-16-12-19(24-26(16)15-17-8-6-5-7-9-17)20(27)23-13-18-10-11-25(14-18)21(28)29-22(2,3)4;1-14-9-17(21-23(14)12-15-5-3-2-4-6-15)18(24)20-10-16-7-8-22(11-16)13-19;1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12;1-9-7-11(12(15)16)13-14(9)8-10-5-3-2-4-6-10;1-3-11-7(10)6-4-5(2)8-9-6/h5-9,12,18H,10-11,13-15H2,1-4H3,(H,23,27);2-6,9,16H,7-8,10-12H2,1H3,(H,20,24);4-9H,3,10H2,1-2H3;2-7H,8H2,1H3,(H,15,16);4H,3H2,1-2H3,(H,8,9)
InChIKeyJCACXMQZTBPKJM-UHFFFAOYSA-N
MW1336.61 g/mol
LogP10.25
Rot. Bonds19

About 1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate

1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 158872495) has the molecular formula C73H89N15O10 and a molecular weight of 1336.61 g/mol. Its IUPAC name is 1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
PubChem CID158872495
Molecular FormulaC73H89N15O10
Molecular Weight1336.61 g/mol
Exact Mass1335.69
IUPAC Name1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.Cc1cc(C(=O)NCC2CCN(C#N)C2)nn1Cc1ccccc1.Cc1cc(C(=O)NCC2CCN(C(=O)OC(C)(C)C)C2)nn1Cc1ccccc1.Cc1cc(C(=O)O)nn1Cc1ccccc1
InChIInChI=1S/C22H30N4O3.C18H21N5O.C14H16N2O2.C12H12N2O2.C7H10N2O2/c1-16-12-19(24-26(16)15-17-8-6-5-7-9-17)20(27)23-13-18-10-11-25(14-18)21(28)29-22(2,3)4;1-14-9-17(21-23(14)12-15-5-3-2-4-6-15)18(24)20-10-16-7-8-22(11-16)13-19;1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12;1-9-7-11(12(15)16)13-14(9)8-10-5-3-2-4-6-10;1-3-11-7(10)6-4-5(2)8-9-6/h5-9,12,18H,10-11,13-15H2,1-4H3,(H,23,27);2-6,9,16H,7-8,10-12H2,1H3,(H,20,24);4-9H,3,10H2,1-2H3;2-7H,8H2,1H3,(H,15,16);4H,3H2,1-2H3,(H,8,9)
InChIKeyJCACXMQZTBPKJM-UHFFFAOYSA-N
XLogP10.25
TPSA304.63 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.61
LogP ≤ 510.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate with MolForge

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Related Compounds

sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[(1-benzyl-5-oxo-4H-pyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate
CID 157410597
sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate
CID 157937721
tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 158052167
ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole
CID 158571494
N-(2-chloroethyl)-N-ethyl-2-(triazol-2-yl)benzamide;N-ethyl-N-[2-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide;methyl 1-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate
CID 158759959
sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate
CID 159239705
ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;methane;1H-pyrazole
CID 160324414
5-[[Benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane
CID 160553975
ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
CID 160554821
lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide
CID 161049626
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid
CID 161379028
3-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1R,2R)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1R,2R)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1R,2R)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide
CID 162044266

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of 1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate (CID 158872495) is 1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for 1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.Cc1cc(C(=O)NCC2CCN(C#N)C2)nn1Cc1ccccc1.Cc1cc(C(=O)NCC2CCN(C(=O)OC(C)(C)C)C2)nn1Cc1ccccc1.Cc1cc(C(=O)O)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is JCACXMQZTBPKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.C18H21N5O.C14H16N2O2.C12H12N2O2.C7H10N2O2/c1-16-12-19(24-26(16)15-17-8-6-5-7-9-17)20(27)23-13-18-10-11-25(14-18)21(28)29-22(2,3)4;1-14-9-17(21-23(14)12-15-5-3-2-4-6-15)18(24)20-10-16-7-8-22(11-16)13-19;1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12;1-9-7-11(12(15)16)13-14(9)8-10-5-3-2-4-6-10;1-3-11-7(10)6-4-5(2)8-9-6/h5-9,12,18H,10-11,13-15H2,1-4H3,(H,23,27);2-6,9,16H,7-8,10-12H2,1H3,(H,20,24);4-9H,3,10H2,1-2H3;2-7H,8H2,1H3,(H,15,16);4H,3H2,1-2H3,(H,8,9).
What are the key properties of 1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 1336.61 g/mol, XLogP of 10.25, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 158872495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).