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

C44H32N6O6S — CID 102496510

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

4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 102496510) has the molecular formula C44H32N6O6S and a molecular weight of 772.84 g/mol. Its IUPAC name is 4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
• PubChem CID: 102496510
• Molecular Formula: C44H32N6O6S
• Molecular Weight: 772.84 g/mol
• Exact Mass: 772.21
• IUPAC Name: 4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(NN=C(C(=O)c4ccccc4)C(=O)c4ccccc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C44H32N6O6S/c45-57(55,56)36-26-24-33(25-27-36)46-44(54)38-37(41(51)30-16-7-2-8-17-30)40(29-14-5-1-6-15-29)50(49-38)35-23-13-22-34(28-35)47-48-39(42(52)31-18-9-3-10-19-31)43(53)32-20-11-4-12-21-32/h1-28,47H,(H,46,54)(H2,45,55,56)
• InChIKey: AMVLJJYFRRMGAA-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 182.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.84
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?

The IUPAC name of 4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 102496510) is 4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

What is the SMILES notation for 4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?

The canonical SMILES for 4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(NN=C(C(=O)c4ccccc4)C(=O)c4ccccc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1.

What is the InChIKey of 4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?

The InChIKey is AMVLJJYFRRMGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N6O6S/c45-57(55,56)36-26-24-33(25-27-36)46-44(54)38-37(41(51)30-16-7-2-8-17-30)40(29-14-5-1-6-15-29)50(49-38)35-23-13-22-34(28-35)47-48-39(42(52)31-18-9-3-10-19-31)43(53)32-20-11-4-12-21-32/h1-28,47H,(H,46,54)(H2,45,55,56).

What are the key properties of 4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide?

4-benzoyl-1-[3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 772.84 g/mol, XLogP of 7.20, 13 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-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 102496510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).