5-chloro-1,3-dimethyl-N-phenyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 81257
• Molecular Formular: C11H12ClN3O2S
• Molecular Mass: 285.74988
• Monoisotopic Mass: 285.03387532
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1ccccc1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)Nc1ccccc1)Cl)C
• InChI: InChI=1S/C11H12ClN3O2S/c1-8-10(11(12)15(2)13-8)18(16,17)14-9-6-4-3-5-7-9/h3-7,14H,1-2H3
• InChIKey: OEGNLISVEASEER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-N-phenyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 5-chloro-1,3-dimethyl-N-phenylpyrazole-4-sulfonamide
• Synonyms: N4-phenyl-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

Database IDs

• MDL Number: MFCD00203734
• PubChem SID: 162068376
• PubChem CID: 2777130

CALCULATED PROPERTIES

• Acid pKa: 6.144418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2614949
• LogD (pH = 7.4): 0.54503936
• Log P: 1.3391967
• Molar Refractivity: 81.191 cm^3
• Polarizability: 27.538803 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true