4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide

C34H28N6O6S — CID 129012580

IUPAC4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(C)=O
InChIInChI=1S/C34H28N6O6S/c1-21(41)30(22(2)42)38-37-26-14-9-15-27(20-26)40-32(23-10-5-3-6-11-23)29(33(43)24-12-7-4-8-13-24)31(39-40)34(44)36-25-16-18-28(19-17-25)47(35,45)46/h3-20,37H,1-2H3,(H,36,44)(H2,35,45,46)
InChIKeyQQBHMNBUYYBYMP-UHFFFAOYSA-N
MW648.70 g/mol
LogP4.62
Rot. Bonds11

About 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide

4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 129012580) has the molecular formula C34H28N6O6S and a molecular weight of 648.70 g/mol. Its IUPAC name is 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID129012580
Molecular FormulaC34H28N6O6S
Molecular Weight648.70 g/mol
Exact Mass648.18
IUPAC Name4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(C)=O
InChIInChI=1S/C34H28N6O6S/c1-21(41)30(22(2)42)38-37-26-14-9-15-27(20-26)40-32(23-10-5-3-6-11-23)29(33(43)24-12-7-4-8-13-24)31(39-40)34(44)36-25-16-18-28(19-17-25)47(35,45)46/h3-20,37H,1-2H3,(H,36,44)(H2,35,45,46)
InChIKeyQQBHMNBUYYBYMP-UHFFFAOYSA-N
XLogP4.62
TPSA182.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.70
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-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 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 129012580) is 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is CC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(C)=O.
What is the InChIKey of 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is QQBHMNBUYYBYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O6S/c1-21(41)30(22(2)42)38-37-26-14-9-15-27(20-26)40-32(23-10-5-3-6-11-23)29(33(43)24-12-7-4-8-13-24)31(39-40)34(44)36-25-16-18-28(19-17-25)47(35,45)46/h3-20,37H,1-2H3,(H,36,44)(H2,35,45,46).
What are the key properties of 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 648.70 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129012580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).