N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 249742
• Molecular Formular: C7H13N3O2S
• Molecular Mass: 203.26202
• Monoisotopic Mass: 203.07284767
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(C)C
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C7H13N3O2S/c1-5-7(6(2)9-8-5)13(11,12)10(3)4/h1-4H3,(H,8,9)
• InChIKey: YJCZGTAEFYFJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07322797
• PubChem SID: 164305652
• PubChem CID: 4962643

CALCULATED PROPERTIES

• Acid pKa: 10.99733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33843887
• LogD (pH = 7.4): -0.3383652
• Log P: -0.3382558
• Molar Refractivity: 51.4379 cm^3
• Polarizability: 19.705652 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.374

Product Information

• Purity: 95%