N-ethyl-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 261975
• Molecular Formular: C8H15N3O2S
• Molecular Mass: 217.2886
• Monoisotopic Mass: 217.08849774
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C8H15N3O2S/c1-5-11(4)14(12,13)8-6(2)9-10-7(8)3/h5H2,1-4H3,(H,9,10)
• InChIKey: UQRNEGSLXZOVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: N-ethyl-N,3,5-trimethyl-2H-pyrazole-4-sulfonamide
• Synonyms: N-ethyl-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD11623234
• PubChem SID: 164317885
• PubChem CID: 43263710

CALCULATED PROPERTIES

• Acid pKa: 10.991905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.018369272
• LogD (pH = 7.4): 0.018441403
• Log P: 0.018552156
• Molar Refractivity: 56.1865 cm^3
• Polarizability: 21.531487 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.903

Product Information

• Purity: 95%