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

• ChemBase ID: 98928
• Molecular Formular: C12H10ClF3N2O3S
• Molecular Mass: 354.7326096
• Monoisotopic Mass: 354.00527553
• SMILES: n1c(C(F)(F)F)c(c(n1C)S(=O)(=O)c1ccc(cc1)Cl)CO
• Canonical SMILES: OCc1c(n(nc1C(F)(F)F)C)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClF3N2O3S/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: LBMPEPGKXYHIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-chlorobenzenesulfonyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [5-(4-chlorobenzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
• Synonyms: [5-[(4-Chlorophenyl)sulphonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol 97%

Database IDs

• MDL Number: MFCD00172660
• PubChem SID: 162085254
• PubChem CID: 1478787

CALCULATED PROPERTIES

• Acid pKa: 13.749391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5456252
• LogD (pH = 7.4): 2.545625
• Log P: 2.5456252
• Molar Refractivity: 84.9693 cm^3
• Polarizability: 28.72611 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C

Safety Information

• Storage Warning: Irritant