5-chloro-N-(2,4-dichlorophenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 81274
• Molecular Formular: C11H10Cl3N3O2S
• Molecular Mass: 354.64
• Monoisotopic Mass: 352.95593062
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)NS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C11H10Cl3N3O2S/c1-6-10(11(14)17(2)15-6)20(18,19)16-9-4-3-7(12)5-8(9)13/h3-5,16H,1-2H3
• InChIKey: ALOBXRILZKHION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(2,4-dichlorophenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 5-chloro-N-(2,4-dichlorophenyl)-1,3-dimethylpyrazole-4-sulfonamide
• Synonyms: N4-(2,4-dichlorophenyl)-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

Database IDs

• MDL Number: MFCD00106496
• PubChem SID: 162068393
• PubChem CID: 2777145

CALCULATED PROPERTIES

• Acid pKa: 7.4951878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5433989
• LogD (pH = 7.4): 2.3293078
• Log P: 2.547286
• Molar Refractivity: 90.8006 cm^3
• Polarizability: 31.432156 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true