1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine

C40H42N16O3 — CID 158860313

IUPAC1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine
SMILESCc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cnnc34)C2)n1.Cc1ccccc1-n1ccc(C(=O)O)n1.N[C@H]1CCN(c2nccn3cnnc23)C1
InChIInChI=1S/C20H20N8O.C11H10N2O2.C9H12N6/c1-14-4-2-3-5-17(14)28-10-7-16(25-28)20(29)23-15-6-9-26(12-15)18-19-24-22-13-27(19)11-8-21-18;1-8-4-2-3-5-10(8)13-7-6-9(12-13)11(14)15;10-7-1-3-14(5-7)8-9-13-12-6-15(9)4-2-11-8/h2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,23,29);2-7H,1H3,(H,14,15);2,4,6-7H,1,3,5,10H2/t15-;;7-/m0.0/s1
InChIKeyJAOLNFOVEHQNKP-ZIVMPBDLSA-N
MW794.89 g/mol
LogP3.17
Rot. Bonds7

About 1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine

1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine (PubChem CID 158860313) has the molecular formula C40H42N16O3 and a molecular weight of 794.89 g/mol. Its IUPAC name is 1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine
PubChem CID158860313
Molecular FormulaC40H42N16O3
Molecular Weight794.89 g/mol
Exact Mass794.36
IUPAC Name1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine
SMILESCc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cnnc34)C2)n1.Cc1ccccc1-n1ccc(C(=O)O)n1.N[C@H]1CCN(c2nccn3cnnc23)C1
InChIInChI=1S/C20H20N8O.C11H10N2O2.C9H12N6/c1-14-4-2-3-5-17(14)28-10-7-16(25-28)20(29)23-15-6-9-26(12-15)18-19-24-22-13-27(19)11-8-21-18;1-8-4-2-3-5-10(8)13-7-6-9(12-13)11(14)15;10-7-1-3-14(5-7)8-9-13-12-6-15(9)4-2-11-8/h2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,23,29);2-7H,1H3,(H,14,15);2,4,6-7H,1,3,5,10H2/t15-;;7-/m0.0/s1
InChIKeyJAOLNFOVEHQNKP-ZIVMPBDLSA-N
XLogP3.17
TPSA220.70 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine with MolForge

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Related Compounds

1-[[2-[[4-[(7-Chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-3-carboxylic acid
CID 139487833
1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
CID 90192097
2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 157525468
N,N-dimethyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide;1,1-dimethyl-3-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;methane;(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 157838535
(2R)-3,3-difluorobutan-2-amine;N-[(2R)-3,3-difluorobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 158342168
(2R)-3,3-difluoro-4-phenylbutan-2-amine;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 158349952
1-[3-[7-(5-Aminopyrazole-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 159117758
5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 159572764
5,6-difluoro-2-methylindazole-3-carboxylic acid;(5,6-difluoro-2-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 159645203
N-tert-butyl-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-methylpropan-2-amine;2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 160447055
5-methyl-1H-pyrazole-3-carboxylic acid;5-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid;1-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 160535092
6-cyano-1-methylindazole-3-carboxylic acid;1-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 160684737

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine?
The IUPAC name of 1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine (CID 158860313) is 1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine?
The canonical SMILES for 1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine is Cc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cnnc34)C2)n1.Cc1ccccc1-n1ccc(C(=O)O)n1.N[C@H]1CCN(c2nccn3cnnc23)C1.
What is the InChIKey of 1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine?
The InChIKey is JAOLNFOVEHQNKP-ZIVMPBDLSA-N. The full InChI is InChI=1S/C20H20N8O.C11H10N2O2.C9H12N6/c1-14-4-2-3-5-17(14)28-10-7-16(25-28)20(29)23-15-6-9-26(12-15)18-19-24-22-13-27(19)11-8-21-18;1-8-4-2-3-5-10(8)13-7-6-9(12-13)11(14)15;10-7-1-3-14(5-7)8-9-13-12-6-15(9)4-2-11-8/h2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,23,29);2-7H,1H3,(H,14,15);2,4,6-7H,1,3,5,10H2/t15-;;7-/m0.0/s1.
What are the key properties of 1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine?
1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine has a molecular weight of 794.89 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine is sourced from PubChem (CID 158860313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).