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

C30H24N8O6S2 — CID 91935366

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

4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 91935366) has the molecular formula C30H24N8O6S2 and a molecular weight of 656.71 g/mol. Its IUPAC name is 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
• PubChem CID: 91935366
• Molecular Formula: C30H24N8O6S2
• Molecular Weight: 656.71 g/mol
• Exact Mass: 656.13
• IUPAC Name: 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
• SMILES: CC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(C)=O
• InChI: InChI=1S/C30H24N8O6S2/c1-17(39)24(18(2)40)34-33-21-14-9-15-22(16-21)38-26(19-10-5-3-6-11-19)23(27(41)20-12-7-4-8-13-20)25(37-38)28(42)32-29-35-36-30(45-29)46(31,43)44/h3-16,33H,1-2H3,(H2,31,43,44)(H,32,35,42)
• InChIKey: PPDUNJMDSIQXOY-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 208.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.71
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?

The IUPAC name of 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide (CID 91935366) is 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide.

What is the SMILES notation for 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?

The canonical SMILES for 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide is CC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)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-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?

The InChIKey is PPDUNJMDSIQXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N8O6S2/c1-17(39)24(18(2)40)34-33-21-14-9-15-22(16-21)38-26(19-10-5-3-6-11-19)23(27(41)20-12-7-4-8-13-20)25(37-38)28(42)32-29-35-36-30(45-29)46(31,43)44/h3-16,33H,1-2H3,(H2,31,43,44)(H,32,35,42).

What are the key properties of 4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?

4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 656.71 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 13 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-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 91935366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).