N-(furan-2-ylmethyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 250290
• Molecular Formular: C11H15N3O3S
• Molecular Mass: 269.3201
• Monoisotopic Mass: 269.08341236
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(Cc1occc1)C
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N(Cc1ccco1)C)C
• InChI: InChI=1S/C11H15N3O3S/c1-8-11(9(2)13-12-8)18(15,16)14(3)7-10-5-4-6-17-10/h4-6H,7H2,1-3H3,(H,12,13)
• InChIKey: FLNIBGHIWBOTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N,3,5-trimethyl-2H-pyrazole-4-sulfonamide
• Synonyms: N-(2-furylmethyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD07344330
• PubChem SID: 164306200
• PubChem CID: 7130878

CALCULATED PROPERTIES

• Acid pKa: 10.9803295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4462814
• LogD (pH = 7.4): 0.44635028
• Log P: 0.44646397
• Molar Refractivity: 68.4414 cm^3
• Polarizability: 26.171198 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 163°C
• Hydrophobicity(logP): 1.318

Product Information

• Purity: 95%