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

C22H24N8O4 — CID 175813156

IUPAC3-[(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
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CCn2nc(C3CN(C(=O)O)C3)cc21
InChIInChI=1S/C22H24N8O4/c1-27-18-9-17(15-11-28(12-15)22(33)34)25-30(18)8-7-16(21(27)32)24-20(31)19-23-13-29(26-19)10-14-5-3-2-4-6-14/h2-6,9,13,15-16H,7-8,10-12H2,1H3,(H,24,31)(H,33,34)/t16-/m0/s1
InChIKeyMYVBLAKUICCGRV-INIZCTEOSA-N
MW464.49 g/mol
LogP0.77
Rot. Bonds5

About 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

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 (PubChem CID 175813156) has the molecular formula C22H24N8O4 and a molecular weight of 464.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID175813156
Molecular FormulaC22H24N8O4
Molecular Weight464.49 g/mol
Exact Mass464.19
IUPAC Name3-[(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
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CCn2nc(C3CN(C(=O)O)C3)cc21
InChIInChI=1S/C22H24N8O4/c1-27-18-9-17(15-11-28(12-15)22(33)34)25-30(18)8-7-16(21(27)32)24-20(31)19-23-13-29(26-19)10-14-5-3-2-4-6-14/h2-6,9,13,15-16H,7-8,10-12H2,1H3,(H,24,31)(H,33,34)/t16-/m0/s1
InChIKeyMYVBLAKUICCGRV-INIZCTEOSA-N
XLogP0.77
TPSA138.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 159602620
1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 155480480
N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 155479890
1-benzyl-N-[(3R)-5-methyl-4-oxo-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952003
1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 155678119
1-benzyl-1,2,4-triazole-3-carboxamide;2-(2,2-difluorocyclopropyl)-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 145225512
1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952081
1-benzyl-N-[7-[3-(cyclopropylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146225975
1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 137052835

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CCn2nc(C3CN(C(=O)O)C3)cc21.
What is the InChIKey of 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?
The InChIKey is MYVBLAKUICCGRV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N8O4/c1-27-18-9-17(15-11-28(12-15)22(33)34)25-30(18)8-7-16(21(27)32)24-20(31)19-23-13-29(26-19)10-14-5-3-2-4-6-14/h2-6,9,13,15-16H,7-8,10-12H2,1H3,(H,24,31)(H,33,34)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 464.49 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175813156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).