4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H17ClN6O4S2 — CID 123715698

About 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 123715698) has the molecular formula C20H17ClN6O4S2 and a molecular weight of 504.98 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 123715698
• Molecular Formula: C20H17ClN6O4S2
• Molecular Weight: 504.98 g/mol
• Exact Mass: 504.04
• IUPAC Name: 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: Cc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1NNc1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C20H17ClN6O4S2/c1-12-17(19(29)27(25-12)18(28)13-2-4-14(21)5-3-13)24-23-15-6-8-16(9-7-15)33(30,31)26-20-22-10-11-32-20/h2-11,23-25H,1H3,(H,22,26)
• InChIKey: VXGDTVOVCKTUCT-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 137.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.98
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 123715698) is 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1NNc1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is VXGDTVOVCKTUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O4S2/c1-12-17(19(29)27(25-12)18(28)13-2-4-14(21)5-3-13)24-23-15-6-8-16(9-7-15)33(30,31)26-20-22-10-11-32-20/h2-11,23-25H,1H3,(H,22,26).

What are the key properties of 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 504.98 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 123715698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).