3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 237998
• Molecular Formular: C10H10FN3O2S
• Molecular Mass: 255.2687032
• Monoisotopic Mass: 255.0477758
• SMILES: S(=O)(=O)(c1cc(c(n2ncc(c2)C)cc1)F)N
• Canonical SMILES: Cc1cnn(c1)c1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C10H10FN3O2S/c1-7-5-13-14(6-7)10-3-2-8(4-9(10)11)17(12,15)16/h2-6H,1H3,(H2,12,15,16)
• InChIKey: ZIRPEEINIFFWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide
• Synonyms: 3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD22375321
• PubChem SID: 164293908
• PubChem CID: 71756060

CALCULATED PROPERTIES

• Acid pKa: 9.940185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3211548
• LogD (pH = 7.4): 1.3201103
• Log P: 1.3212184
• Molar Refractivity: 61.8352 cm^3
• Polarizability: 24.1888 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%