N,N-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 277732
• Molecular Formular: C5H9N3O2S
• Molecular Mass: 175.20886
• Monoisotopic Mass: 175.04154754
• SMILES: S(=O)(=O)(c1c[nH]nc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C5H9N3O2S/c1-8(2)11(9,10)5-3-6-7-4-5/h3-4H,1-2H3,(H,6,7)
• InChIKey: HEIPZBCMZXCIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12806205
• PubChem SID: 164333642
• PubChem CID: 54594730

CALCULATED PROPERTIES

• Acid pKa: 9.911009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6692078
• LogD (pH = 7.4): -0.67051435
• Log P: -0.6691873
• Molar Refractivity: 41.6967 cm^3
• Polarizability: 16.210712 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -0.164

Product Information

• Purity: 95%