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

• ChemBase ID: 100001
• Molecular Formular: C12H10BrF3N2O3S
• Molecular Mass: 399.1836096
• Monoisotopic Mass: 397.95475985
• SMILES: n1(C)nc(C(F)(F)F)c(c1S(=O)(=O)c1ccc(cc1)Br)CO
• Canonical SMILES: OCc1c(n(nc1C(F)(F)F)C)S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrF3N2O3S/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: RCISSSPINXEHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-bromobenzenesulfonyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [5-(4-bromobenzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
• Synonyms: [5-(4-Bromophenyl)sulphonyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol; 5-(4-Bromophenylsulphonyl)-4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00172661
• PubChem SID: 162086403
• PubChem CID: 1478788

CALCULATED PROPERTIES

• Acid pKa: 13.749353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.710333
• LogD (pH = 7.4): 2.710333
• Log P: 2.710333
• Molar Refractivity: 87.7873 cm^3
• Polarizability: 29.828985 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127°C

Safety Information

• Storage Warning: Irritant