N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

C20H23N7O2 — CID 149193231

IUPACN-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(Cc2nc(C(=O)N[C@@H]3CCn4nc(C)cc4N(C)C3=O)n[nH]2)cc1
InChIInChI=1S/C20H23N7O2/c1-12-4-6-14(7-5-12)11-16-22-18(24-23-16)19(28)21-15-8-9-27-17(10-13(2)25-27)26(3)20(15)29/h4-7,10,15H,8-9,11H2,1-3H3,(H,21,28)(H,22,23,24)/t15-/m1/s1
InChIKeyXDFYYQQPDYAKHG-OAHLLOKOSA-N
MW393.45 g/mol
LogP1.37
Rot. Bonds4

About N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 149193231) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID149193231
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC NameN-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(Cc2nc(C(=O)N[C@@H]3CCn4nc(C)cc4N(C)C3=O)n[nH]2)cc1
InChIInChI=1S/C20H23N7O2/c1-12-4-6-14(7-5-12)11-16-22-18(24-23-16)19(28)21-15-8-9-27-17(10-13(2)25-27)26(3)20(15)29/h4-7,10,15H,8-9,11H2,1-3H3,(H,21,28)(H,22,23,24)/t15-/m1/s1
InChIKeyXDFYYQQPDYAKHG-OAHLLOKOSA-N
XLogP1.37
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

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CID 134255325
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N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide
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5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide
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3-[(6S)-6-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-2-yl]azetidine-1-carboxylic acid
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5-benzyl-N-[(3R)-8-(cyclopentylamino)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168951994

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 149193231) is N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(Cc2nc(C(=O)N[C@@H]3CCn4nc(C)cc4N(C)C3=O)n[nH]2)cc1.
What is the InChIKey of N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is XDFYYQQPDYAKHG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-12-4-6-14(7-5-12)11-16-22-18(24-23-16)19(28)21-15-8-9-27-17(10-13(2)25-27)26(3)20(15)29/h4-7,10,15H,8-9,11H2,1-3H3,(H,21,28)(H,22,23,24)/t15-/m1/s1.
What are the key properties of N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 149193231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).