4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide

C21H15Cl2N7O4S — CID 58302524

About 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide

4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide (PubChem CID 58302524) has the molecular formula C21H15Cl2N7O4S and a molecular weight of 532.37 g/mol. Its IUPAC name is 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
• PubChem CID: 58302524
• Molecular Formula: C21H15Cl2N7O4S
• Molecular Weight: 532.37 g/mol
• Exact Mass: 531.03
• IUPAC Name: 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
• SMILES: CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
• InChI: InChI=1S/C21H15Cl2N7O4S/c1-12-19(21(32)30(28-12)20(31)13-2-4-14(22)5-3-13)27-24-15-6-8-16(9-7-15)35(33,34)29-18-11-10-17(23)25-26-18/h2-11,19H,1H3,(H,26,29)/b27-24+
• InChIKey: JFIWOPOMUOCNJI-SOYKGTTHSA-N
• XLogP: 4.09
• TPSA: 146.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.37
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?

The IUPAC name of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide (CID 58302524) is 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?

The canonical SMILES for 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide is CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1.

What is the InChIKey of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?

The InChIKey is JFIWOPOMUOCNJI-SOYKGTTHSA-N. The full InChI is InChI=1S/C21H15Cl2N7O4S/c1-12-19(21(32)30(28-12)20(31)13-2-4-14(22)5-3-13)27-24-15-6-8-16(9-7-15)35(33,34)29-18-11-10-17(23)25-26-18/h2-11,19H,1H3,(H,26,29)/b27-24+.

What are the key properties of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?

4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide has a molecular weight of 532.37 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 58302524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).