5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C24H34N6O2 — CID 50798089

IUPAC5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCN1CCN(CCCNC(=O)c2cc3n(n2)CCCN(Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C24H34N6O2/c1-2-27-14-16-28(17-15-27)11-6-10-25-23(31)21-18-22-24(32)29(12-7-13-30(22)26-21)19-20-8-4-3-5-9-20/h3-5,8-9,18H,2,6-7,10-17,19H2,1H3,(H,25,31)
InChIKeyKXEAJBNGKPNSPV-UHFFFAOYSA-N
MW438.58 g/mol
LogP1.69
Rot. Bonds8

About 5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50798089) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50798089
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCN1CCN(CCCNC(=O)c2cc3n(n2)CCCN(Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C24H34N6O2/c1-2-27-14-16-28(17-15-27)11-6-10-25-23(31)21-18-22-24(32)29(12-7-13-30(22)26-21)19-20-8-4-3-5-9-20/h3-5,8-9,18H,2,6-7,10-17,19H2,1H3,(H,25,31)
InChIKeyKXEAJBNGKPNSPV-UHFFFAOYSA-N
XLogP1.69
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50798089) is 5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCN1CCN(CCCNC(=O)c2cc3n(n2)CCCN(Cc2ccccc2)C3=O)CC1.
What is the InChIKey of 5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is KXEAJBNGKPNSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-2-27-14-16-28(17-15-27)11-6-10-25-23(31)21-18-22-24(32)29(12-7-13-30(22)26-21)19-20-8-4-3-5-9-20/h3-5,8-9,18H,2,6-7,10-17,19H2,1H3,(H,25,31).
What are the key properties of 5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50798089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).