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

• ChemBase ID: 285799
• Molecular Formular: C5H9N3O2S
• Molecular Mass: 175.20886
• Monoisotopic Mass: 175.04154754
• SMILES: c1(S(=O)(=O)N)nn(c(c1)C)C
• Canonical SMILES: Cn1nc(cc1C)S(=O)(=O)N
• InChI: InChI=1S/C5H9N3O2S/c1-4-3-5(7-8(4)2)11(6,9)10/h3H,1-2H3,(H2,6,9,10)
• InChIKey: VQZAJYAGNSTSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602637
• PubChem SID: 180671330
• PubChem CID: 73994764

CALCULATED PROPERTIES

• Acid pKa: 8.679723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19909891
• LogD (pH = 7.4): -0.21847944
• Log P: -0.1988445
• Molar Refractivity: 52.5825 cm^3
• Polarizability: 16.070452 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.806

Product Information

• Purity: 95%