[2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen

C121H153BBr3Cl6N27O21 — CID 157076424

IUPAC[2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen
SMILESBrCC1(CBr)COC1.C1COCCO1.CC(C)Nc1cc(-c2cc(C(=O)NCc3ccccc3CO)[nH]n2)c(Cl)cn1.CC(C)Nc1cc(-c2cc(C(=O)O)[nH]n2)c(Cl)cn1.CC(C)Nc1cc(-c2cc3n(n2)CC2(COC2)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1.CC(C)Nc1cc(B(O)O)c(Cl)cn1.CCOC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)n[nH]1.CCOC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)nn1C(=O)OC(C)(C)C.CCOC(=O)c1cc(Br)[nH]n1.NCc1ccccc1CO.[H][H]
InChIInChI=1S/C25H28ClN5O3.C20H22ClN5O2.C19H25ClN4O4.C14H17ClN4O2.C12H13ClN4O2.C8H12BClN2O2.C8H11NO.C6H7BrN2O2.C5H8Br2O.C4H8O2.H2/c1-16(2)28-23-7-19(20(26)9-27-23)21-8-22-24(33)30(10-17-5-3-4-6-18(17)11-32)12-25(14-34-15-25)13-31(22)29-21;1-12(2)24-19-7-15(16(21)10-22-19)17-8-18(26-25-17)20(28)23-9-13-5-3-4-6-14(13)11-27;1-7-27-17(25)15-9-14(23-24(15)18(26)28-19(4,5)6)12-8-16(22-11(2)3)21-10-13(12)20;1-4-21-14(20)12-6-11(18-19-12)9-5-13(17-8(2)3)16-7-10(9)15;1-6(2)15-11-3-7(8(13)5-14-11)9-4-10(12(18)19)17-16-9;1-5(2)12-8-3-6(9(13)14)7(10)4-11-8;9-5-7-3-1-2-4-8(7)6-10;1-2-11-6(10)4-3-5(7)9-8-4;6-1-5(2-7)3-8-4-5;1-2-6-4-3-5-1;/h3-9,16,32H,10-15H2,1-2H3,(H,27,28);3-8,10,12,27H,9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,26);8-11H,7H2,1-6H3,(H,21,22);5-8H,4H2,1-3H3,(H,16,17)(H,18,19);3-6H,1-2H3,(H,14,15)(H,16,17)(H,18,19);3-5,13-14H,1-2H3,(H,11,12);1-4,10H,5-6,9H2;3H,2H2,1H3,(H,8,9);1-4H2;1-4H2;1H
InChIKeyADAGXZZBFRQPPW-UHFFFAOYSA-N
MW2784.96 g/mol
LogP21.39
Rot. Bonds36

About [2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen

[2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen (PubChem CID 157076424) has the molecular formula C121H153BBr3Cl6N27O21 and a molecular weight of 2784.96 g/mol. Its IUPAC name is [2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen.

Molecular Properties

Compound Name[2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen
PubChem CID157076424
Molecular FormulaC121H153BBr3Cl6N27O21
Molecular Weight2784.96 g/mol
Exact Mass2777.75
IUPAC Name[2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen
SMILESBrCC1(CBr)COC1.C1COCCO1.CC(C)Nc1cc(-c2cc(C(=O)NCc3ccccc3CO)[nH]n2)c(Cl)cn1.CC(C)Nc1cc(-c2cc(C(=O)O)[nH]n2)c(Cl)cn1.CC(C)Nc1cc(-c2cc3n(n2)CC2(COC2)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1.CC(C)Nc1cc(B(O)O)c(Cl)cn1.CCOC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)n[nH]1.CCOC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)nn1C(=O)OC(C)(C)C.CCOC(=O)c1cc(Br)[nH]n1.NCc1ccccc1CO.[H][H]
InChIInChI=1S/C25H28ClN5O3.C20H22ClN5O2.C19H25ClN4O4.C14H17ClN4O2.C12H13ClN4O2.C8H12BClN2O2.C8H11NO.C6H7BrN2O2.C5H8Br2O.C4H8O2.H2/c1-16(2)28-23-7-19(20(26)9-27-23)21-8-22-24(33)30(10-17-5-3-4-6-18(17)11-32)12-25(14-34-15-25)13-31(22)29-21;1-12(2)24-19-7-15(16(21)10-22-19)17-8-18(26-25-17)20(28)23-9-13-5-3-4-6-14(13)11-27;1-7-27-17(25)15-9-14(23-24(15)18(26)28-19(4,5)6)12-8-16(22-11(2)3)21-10-13(12)20;1-4-21-14(20)12-6-11(18-19-12)9-5-13(17-8(2)3)16-7-10(9)15;1-6(2)15-11-3-7(8(13)5-14-11)9-4-10(12(18)19)17-16-9;1-5(2)12-8-3-6(9(13)14)7(10)4-11-8;9-5-7-3-1-2-4-8(7)6-10;1-2-11-6(10)4-3-5(7)9-8-4;6-1-5(2-7)3-8-4-5;1-2-6-4-3-5-1;/h3-9,16,32H,10-15H2,1-2H3,(H,27,28);3-8,10,12,27H,9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,26);8-11H,7H2,1-6H3,(H,21,22);5-8H,4H2,1-3H3,(H,16,17)(H,18,19);3-6H,1-2H3,(H,14,15)(H,16,17)(H,18,19);3-5,13-14H,1-2H3,(H,11,12);1-4,10H,5-6,9H2;3H,2H2,1H3,(H,8,9);1-4H2;1-4H2;1H
InChIKeyADAGXZZBFRQPPW-UHFFFAOYSA-N
XLogP21.39
TPSA655.88 Ų
H-Bond Donors18
H-Bond Acceptors41
Rotatable Bonds36
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002784.96
LogP ≤ 521.39
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

3-amino-N'-methylprop-2-enimidamide;2-bromo-5-chloro-4-iodopyridine;(3R)-7-(2-bromo-5-chloro-4-pyridinyl)-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;(3R)-7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;(3R)-7-bromo-3-(methoxymethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;(3R)-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate;methyl 2-(bromomethyl)-4-fluorobenzoate
CID 157143863

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen?
The IUPAC name of [2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen (CID 157076424) is [2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen.
What is the SMILES notation for [2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen?
The canonical SMILES for [2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen is BrCC1(CBr)COC1.C1COCCO1.CC(C)Nc1cc(-c2cc(C(=O)NCc3ccccc3CO)[nH]n2)c(Cl)cn1.CC(C)Nc1cc(-c2cc(C(=O)O)[nH]n2)c(Cl)cn1.CC(C)Nc1cc(-c2cc3n(n2)CC2(COC2)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1.CC(C)Nc1cc(B(O)O)c(Cl)cn1.CCOC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)n[nH]1.CCOC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)nn1C(=O)OC(C)(C)C.CCOC(=O)c1cc(Br)[nH]n1.NCc1ccccc1CO.[H][H].
What is the InChIKey of [2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen?
The InChIKey is ADAGXZZBFRQPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3.C20H22ClN5O2.C19H25ClN4O4.C14H17ClN4O2.C12H13ClN4O2.C8H12BClN2O2.C8H11NO.C6H7BrN2O2.C5H8Br2O.C4H8O2.H2/c1-16(2)28-23-7-19(20(26)9-27-23)21-8-22-24(33)30(10-17-5-3-4-6-18(17)11-32)12-25(14-34-15-25)13-31(22)29-21;1-12(2)24-19-7-15(16(21)10-22-19)17-8-18(26-25-17)20(28)23-9-13-5-3-4-6-14(13)11-27;1-7-27-17(25)15-9-14(23-24(15)18(26)28-19(4,5)6)12-8-16(22-11(2)3)21-10-13(12)20;1-4-21-14(20)12-6-11(18-19-12)9-5-13(17-8(2)3)16-7-10(9)15;1-6(2)15-11-3-7(8(13)5-14-11)9-4-10(12(18)19)17-16-9;1-5(2)12-8-3-6(9(13)14)7(10)4-11-8;9-5-7-3-1-2-4-8(7)6-10;1-2-11-6(10)4-3-5(7)9-8-4;6-1-5(2-7)3-8-4-5;1-2-6-4-3-5-1;/h3-9,16,32H,10-15H2,1-2H3,(H,27,28);3-8,10,12,27H,9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,26);8-11H,7H2,1-6H3,(H,21,22);5-8H,4H2,1-3H3,(H,16,17)(H,18,19);3-6H,1-2H3,(H,14,15)(H,16,17)(H,18,19);3-5,13-14H,1-2H3,(H,11,12);1-4,10H,5-6,9H2;3H,2H2,1H3,(H,8,9);1-4H2;1-4H2;1H.
What are the key properties of [2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen?
[2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen has a molecular weight of 2784.96 g/mol, XLogP of 21.39, 36 rotatable bonds, 18 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)phenyl]methanol;3,3-bis(bromomethyl)oxetane;1-O-tert-butyl 5-O-ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrazole-1,5-dicarboxylate;[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]boronic acid;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide;2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-5-[[2-(hydroxymethyl)phenyl]methyl]spiro[6,8-dihydropyrazolo[1,5-a][1,4]diazepine-7,3'-oxetane]-4-one;3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid;1,4-dioxane;ethyl 5-bromo-1H-pyrazole-3-carboxylate;ethyl 3-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazole-5-carboxylate;molecular hydrogen is sourced from PubChem (CID 157076424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).