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

C38H42N14O4 — CID 160726513

IUPAC5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cnn2c1N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CC2.Cc1cnn2c1N(C)C(=O)[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CC2
InChIInChI=1S/2C19H21N7O2/c2*1-12-11-20-26-9-8-14(19(28)25(2)18(12)26)21-17(27)16-22-15(23-24-16)10-13-6-4-3-5-7-13/h2*3-7,11,14H,8-10H2,1-2H3,(H,21,27)(H,22,23,24)/t2*14-/m10/s1
InChIKeyRTUBCLPBOBKEAK-IKFJUQJOSA-N
MW758.85 g/mol
LogP2.13
Rot. Bonds8

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

5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 160726513) has the molecular formula C38H42N14O4 and a molecular weight of 758.85 g/mol. Its IUPAC name is 5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID160726513
Molecular FormulaC38H42N14O4
Molecular Weight758.85 g/mol
Exact Mass758.35
IUPAC Name5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cnn2c1N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CC2.Cc1cnn2c1N(C)C(=O)[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CC2
InChIInChI=1S/2C19H21N7O2/c2*1-12-11-20-26-9-8-14(19(28)25(2)18(12)26)21-17(27)16-22-15(23-24-16)10-13-6-4-3-5-7-13/h2*3-7,11,14H,8-10H2,1-2H3,(H,21,27)(H,22,23,24)/t2*14-/m10/s1
InChIKeyRTUBCLPBOBKEAK-IKFJUQJOSA-N
XLogP2.13
TPSA217.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.85
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide (CID 160726513) is 5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1cnn2c1N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CC2.Cc1cnn2c1N(C)C(=O)[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CC2.
What is the InChIKey of 5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is RTUBCLPBOBKEAK-IKFJUQJOSA-N. The full InChI is InChI=1S/2C19H21N7O2/c2*1-12-11-20-26-9-8-14(19(28)25(2)18(12)26)21-17(27)16-22-15(23-24-16)10-13-6-4-3-5-7-13/h2*3-7,11,14H,8-10H2,1-2H3,(H,21,27)(H,22,23,24)/t2*14-/m10/s1.
What are the key properties of 5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 758.85 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 160726513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).