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

C39H30N6O6S — CID 129012582

IUPAC4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C39H30N6O6S/c1-25(46)34(38(48)28-16-9-4-10-17-28)43-42-30-18-11-19-31(24-30)45-36(26-12-5-2-6-13-26)33(37(47)27-14-7-3-8-15-27)35(44-45)39(49)41-29-20-22-32(23-21-29)52(40,50)51/h2-24,42H,1H3,(H,41,49)(H2,40,50,51)/b43-34+
InChIKeyTXWUUZDBZACAGU-JGMSEJPPSA-N
MW710.77 g/mol
LogP5.91
Rot. Bonds12

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

4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 129012582) has the molecular formula C39H30N6O6S and a molecular weight of 710.77 g/mol. Its IUPAC name is 4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID129012582
Molecular FormulaC39H30N6O6S
Molecular Weight710.77 g/mol
Exact Mass710.19
IUPAC Name4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C39H30N6O6S/c1-25(46)34(38(48)28-16-9-4-10-17-28)43-42-30-18-11-19-31(24-30)45-36(26-12-5-2-6-13-26)33(37(47)27-14-7-3-8-15-27)35(44-45)39(49)41-29-20-22-32(23-21-29)52(40,50)51/h2-24,42H,1H3,(H,41,49)(H2,40,50,51)/b43-34+
InChIKeyTXWUUZDBZACAGU-JGMSEJPPSA-N
XLogP5.91
TPSA182.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.77
LogP ≤ 55.91
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-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-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-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 129012582) is 4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is CC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1.
What is the InChIKey of 4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is TXWUUZDBZACAGU-JGMSEJPPSA-N. The full InChI is InChI=1S/C39H30N6O6S/c1-25(46)34(38(48)28-16-9-4-10-17-28)43-42-30-18-11-19-31(24-30)45-36(26-12-5-2-6-13-26)33(37(47)27-14-7-3-8-15-27)35(44-45)39(49)41-29-20-22-32(23-21-29)52(40,50)51/h2-24,42H,1H3,(H,41,49)(H2,40,50,51)/b43-34+.
What are the key properties of 4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 710.77 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-[3-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129012582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).