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

C24H31N5O3 — CID 46049863

IUPAC1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpyrrolidine-2-carboxamide
SMILESCCC(C)NC(=O)C1CCCN1C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C24H31N5O3/c1-3-17(2)25-22(30)20-11-7-13-28(20)23(31)19-15-21-24(32)27(12-8-14-29(21)26-19)16-18-9-5-4-6-10-18/h4-6,9-10,15,17,20H,3,7-8,11-14,16H2,1-2H3,(H,25,30)
InChIKeyXXSSJKRPJXCYHZ-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.45
Rot. Bonds6

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

1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpyrrolidine-2-carboxamide (PubChem CID 46049863) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 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-ylpyrrolidine-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-ylpyrrolidine-2-carboxamide
PubChem CID46049863
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpyrrolidine-2-carboxamide
SMILESCCC(C)NC(=O)C1CCCN1C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C24H31N5O3/c1-3-17(2)25-22(30)20-11-7-13-28(20)23(31)19-15-21-24(32)27(12-8-14-29(21)26-19)16-18-9-5-4-6-10-18/h4-6,9-10,15,17,20H,3,7-8,11-14,16H2,1-2H3,(H,25,30)
InChIKeyXXSSJKRPJXCYHZ-UHFFFAOYSA-N
XLogP2.45
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-ylpyrrolidine-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-ylpyrrolidine-2-carboxamide (CID 46049863) is 1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpyrrolidine-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-ylpyrrolidine-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-ylpyrrolidine-2-carboxamide is CCC(C)NC(=O)C1CCCN1C(=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-ylpyrrolidine-2-carboxamide?
The InChIKey is XXSSJKRPJXCYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-3-17(2)25-22(30)20-11-7-13-28(20)23(31)19-15-21-24(32)27(12-8-14-29(21)26-19)16-18-9-5-4-6-10-18/h4-6,9-10,15,17,20H,3,7-8,11-14,16H2,1-2H3,(H,25,30).
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-ylpyrrolidine-2-carboxamide?
1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.45, 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-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46049863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).