5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C24H25ClN4O3 — CID 20964812

IUPAC5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCOc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C24H25ClN4O3/c1-2-32-20-10-6-17(7-11-20)15-26-23(30)21-14-22-24(31)28(12-3-13-29(22)27-21)16-18-4-8-19(25)9-5-18/h4-11,14H,2-3,12-13,15-16H2,1H3,(H,26,30)
InChIKeyDJZCKLSOZILZSU-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.91
Rot. Bonds7

About 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 20964812) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID20964812
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCOc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C24H25ClN4O3/c1-2-32-20-10-6-17(7-11-20)15-26-23(30)21-14-22-24(31)28(12-3-13-29(22)27-21)16-18-4-8-19(25)9-5-18/h4-11,14H,2-3,12-13,15-16H2,1H3,(H,26,30)
InChIKeyDJZCKLSOZILZSU-UHFFFAOYSA-N
XLogP3.91
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 20964808
N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 20964817
N-butan-2-yl-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50797863
5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 20964798
5-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034560
2-[2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-ethoxyphenyl)methyl]acetamide
CID 20956251
5-benzyl-4-oxo-N-propyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50798056
5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50798087
5-[(4-chlorophenyl)methyl]-2-(piperidine-1-carbonyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 50797858
5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53086397
5-benzyl-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049596
5-[(4-chlorophenyl)methyl]-N,N-diethyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 42875171

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 20964812) is 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCOc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2ccc(Cl)cc2)C3=O)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is DJZCKLSOZILZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-2-32-20-10-6-17(7-11-20)15-26-23(30)21-14-22-24(31)28(12-3-13-29(22)27-21)16-18-4-8-19(25)9-5-18/h4-11,14H,2-3,12-13,15-16H2,1H3,(H,26,30).
What are the key properties of 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 452.94 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 20964812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).