4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide

C31H22N8O5S2 — CID 135878387

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

4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 135878387) has the molecular formula C31H22N8O5S2 and a molecular weight of 650.70 g/mol. Its IUPAC name is 4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
• PubChem CID: 135878387
• Molecular Formula: C31H22N8O5S2
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.12
• IUPAC Name: 4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
• SMILES: NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/c4ccc(O)cc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
• InChI: InChI=1S/C31H22N8O5S2/c32-46(43,44)31-37-36-30(45-31)33-29(42)26-25(28(41)20-10-5-2-6-11-20)27(19-8-3-1-4-9-19)39(38-26)23-13-7-12-22(18-23)35-34-21-14-16-24(40)17-15-21/h1-18,40H,(H2,32,43,44)(H,33,36,42)/b35-34+
• InChIKey: XWOCEZSKLHXLBX-XAHDOWKMSA-N
• XLogP: 5.64
• TPSA: 194.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?

The IUPAC name of 4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide (CID 135878387) is 4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]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-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?

The canonical SMILES for 4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide is NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/c4ccc(O)cc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1.

What is the InChIKey of 4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?

The InChIKey is XWOCEZSKLHXLBX-XAHDOWKMSA-N. The full InChI is InChI=1S/C31H22N8O5S2/c32-46(43,44)31-37-36-30(45-31)33-29(42)26-25(28(41)20-10-5-2-6-11-20)27(19-8-3-1-4-9-19)39(38-26)23-13-7-12-22(18-23)35-34-21-14-16-24(40)17-15-21/h1-18,40H,(H2,32,43,44)(H,33,36,42)/b35-34+.

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

4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 650.70 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 135878387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).