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

• ChemBase ID: 81277
• Molecular Formular: C12H14ClN3O2S
• Molecular Mass: 299.77646
• Monoisotopic Mass: 299.04952538
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)NCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)NCc1ccccc1)Cl)C
• InChI: InChI=1S/C12H14ClN3O2S/c1-9-11(12(13)16(2)15-9)19(17,18)14-8-10-6-4-3-5-7-10/h3-7,14H,8H2,1-2H3
• InChIKey: JBUDMWYFGVXLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00121021
• PubChem SID: 162068396
• PubChem CID: 2777147

CALCULATED PROPERTIES

• Acid pKa: 8.014192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4045167
• LogD (pH = 7.4): 1.3230766
• Log P: 1.4057113
• Molar Refractivity: 86.026 cm^3
• Polarizability: 29.370455 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true