5-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 81278
• Molecular Formular: C12H13Cl2N3O2S
• Molecular Mass: 334.22152
• Monoisotopic Mass: 333.01055303
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)NCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CNS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H13Cl2N3O2S/c1-8-11(12(14)17(2)16-8)20(18,19)15-7-9-3-5-10(13)6-4-9/h3-6,15H,7H2,1-2H3
• InChIKey: VYJDEXDDQZALHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 5-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
• Synonyms: N4-(4-chlorobenzyl)-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

Database IDs

• MDL Number: MFCD00106497
• PubChem SID: 162068397
• PubChem CID: 2777150

CALCULATED PROPERTIES

• Acid pKa: 8.014192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0085614
• LogD (pH = 7.4): 1.9271213
• Log P: 2.009756
• Molar Refractivity: 90.8308 cm^3
• Polarizability: 31.299147 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true