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

C21H27N7O3 — CID 155480529

IUPAC1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2N=CN(Cc3ccccc3)N2C)CCn2nc(CCO)cc21
InChIInChI=1S/C21H27N7O3/c1-25-18-12-16(9-11-29)24-28(18)10-8-17(21(25)31)23-20(30)19-22-14-27(26(19)2)13-15-6-4-3-5-7-15/h3-7,12,14,17,19,29H,8-11,13H2,1-2H3,(H,23,30)/t17-,19?/m0/s1
InChIKeyYSBRYIBOJPUPQM-KKFHFHRHSA-N
MW425.49 g/mol
LogP-0.01
Rot. Bonds6

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

1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide (PubChem CID 155480529) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide
PubChem CID155480529
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2N=CN(Cc3ccccc3)N2C)CCn2nc(CCO)cc21
InChIInChI=1S/C21H27N7O3/c1-25-18-12-16(9-11-29)24-28(18)10-8-17(21(25)31)23-20(30)19-22-14-27(26(19)2)13-15-6-4-3-5-7-15/h3-7,12,14,17,19,29H,8-11,13H2,1-2H3,(H,23,30)/t17-,19?/m0/s1
InChIKeyYSBRYIBOJPUPQM-KKFHFHRHSA-N
XLogP-0.01
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-benzyl-N-[2-(2-ethoxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;buta-1,3-diene
CID 145225470
N-[(6R)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-5-carboxamide
CID 175813205
[2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid
CID 174219322
(6R)-2-(2-hydroxyethyl)-4,6-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 145225417
[4-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid
CID 174219361
bis(1-benzyl-N-[(6S)-2-(1-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide);methane
CID 157377602
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
CID 175813156
4-[(1-benzyl-2-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674455
6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one
CID 160980101
N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide
CID 140764917
(3S)-N-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 97315048
(3S)-N-[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 97315046

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide (CID 155480529) is 1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)C2N=CN(Cc3ccccc3)N2C)CCn2nc(CCO)cc21.
What is the InChIKey of 1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide?
The InChIKey is YSBRYIBOJPUPQM-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-25-18-12-16(9-11-29)24-28(18)10-8-17(21(25)31)23-20(30)19-22-14-27(26(19)2)13-15-6-4-3-5-7-15/h3-7,12,14,17,19,29H,8-11,13H2,1-2H3,(H,23,30)/t17-,19?/m0/s1.
What are the key properties of 1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide?
1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide has a molecular weight of 425.49 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155480529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).