[5-(4-fluorobenzenesulfonyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

• ChemBase ID: 41612
• Molecular Formular: C12H10F4N2O3S
• Molecular Mass: 338.2780128
• Monoisotopic Mass: 338.03482607
• SMILES: c1(c(c(nn1C)C(F)(F)F)CO)S(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: OCc1c(n(nc1C(F)(F)F)C)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H10F4N2O3S/c1-18-11(9(6-19)10(17-18)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-5,19H,6H2,1H3
• InChIKey: GTSZMZYXMHEILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-fluorobenzenesulfonyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [5-(4-fluorobenzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
• Synonyms: 5-(4-Fluorobenzenesulphonyl)-4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole; [5-[(4-Fluorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

Database IDs

• MDL Number: MFCD00172654
• PubChem SID: 162046375
• PubChem CID: 2774752

CALCULATED PROPERTIES

• Acid pKa: 13.749565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0842824
• LogD (pH = 7.4): 2.0842824
• Log P: 2.0842824
• Molar Refractivity: 80.3809 cm^3
• Polarizability: 26.604399 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%