trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 253388
• Molecular Formular: C6H11N3O2S
• Molecular Mass: 189.23544
• Monoisotopic Mass: 189.05719761
• SMILES: c1(S(=O)(=O)N)c(nn(c1C)C)C
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)N)C
• InChI: InChI=1S/C6H11N3O2S/c1-4-6(12(7,10)11)5(2)9(3)8-4/h1-3H3,(H2,7,10,11)
• InChIKey: AAEHWFDPJWBCBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00233476
• PubChem SID: 164309298
• PubChem CID: 16228087

CALCULATED PROPERTIES

• Acid pKa: 9.3641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6621206
• LogD (pH = 7.4): -0.666088
• Log P: -0.6619319
• Molar Refractivity: 56.8605 cm^3
• Polarizability: 17.808235 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -0.382

Product Information

• Purity: 95%