3,5-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 265001
• Molecular Formular: C5H9N3O2S
• Molecular Mass: 175.20886
• Monoisotopic Mass: 175.04154754
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N)C
• InChI: InChI=1S/C5H9N3O2S/c1-3-5(11(6,9)10)4(2)8-7-3/h1-2H3,(H,7,8)(H2,6,9,10)
• InChIKey: MHQFEOHPKNBRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 3,5-dimethyl-1H-pyrazole-4-sulfonamide
• Synonyms: 3,5-dimethyl-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD00233475
• PubChem SID: 164320911
• PubChem CID: 13342782

CALCULATED PROPERTIES

• Acid pKa: 9.380933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78584415
• LogD (pH = 7.4): -0.78961647
• Log P: -0.78560793
• Molar Refractivity: 41.6445 cm^3
• Polarizability: 16.06517 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.03

Product Information

• Purity: 95%