1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide

C25H33N5O3 — CID 42854936

IUPAC1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide
SMILESCCC(C)NC(=O)C1CCCCN1C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C25H33N5O3/c1-3-18(2)26-23(31)21-12-7-8-14-29(21)24(32)20-16-22-25(33)28(13-9-15-30(22)27-20)17-19-10-5-4-6-11-19/h4-6,10-11,16,18,21H,3,7-9,12-15,17H2,1-2H3,(H,26,31)
InChIKeyQQYATFPNUGFBKF-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.84
Rot. Bonds6

About 1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide

1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide (PubChem CID 42854936) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound Name1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide
PubChem CID42854936
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide
SMILESCCC(C)NC(=O)C1CCCCN1C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C25H33N5O3/c1-3-18(2)26-23(31)21-12-7-8-14-29(21)24(32)20-16-22-25(33)28(13-9-15-30(22)27-20)17-19-10-5-4-6-11-19/h4-6,10-11,16,18,21H,3,7-9,12-15,17H2,1-2H3,(H,26,31)
InChIKeyQQYATFPNUGFBKF-UHFFFAOYSA-N
XLogP2.84
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpyrrolidine-2-carboxamide
CID 46049863
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-benzyl-2-(4-benzylpiperazine-1-carbonyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 46347961
5-benzyl-4-oxo-N-(1-phenylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077090
5-benzyl-2-(4-benzylpiperidine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077097
N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46050001
N-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049976
5-benzyl-N-[(2R)-butan-2-yl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 93332452
5-benzyl-N-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-(2-methylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049611
5-benzyl-N-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50798044
5-[(4-chlorophenyl)methyl]-2-(piperidine-1-carbonyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 50797858
5-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 53086332

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide?
The IUPAC name of 1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide (CID 42854936) is 1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide.
What is the SMILES notation for 1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide?
The canonical SMILES for 1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide is CCC(C)NC(=O)C1CCCCN1C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O.
What is the InChIKey of 1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide?
The InChIKey is QQYATFPNUGFBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-3-18(2)26-23(31)21-12-7-8-14-29(21)24(32)20-16-22-25(33)28(13-9-15-30(22)27-20)17-19-10-5-4-6-11-19/h4-6,10-11,16,18,21H,3,7-9,12-15,17H2,1-2H3,(H,26,31).
What are the key properties of 1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide?
1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 42854936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).