(5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methanol

• ChemBase ID: 41615
• Molecular Formular: C13H12ClF3N2OS
• Molecular Mass: 336.7603896
• Monoisotopic Mass: 336.03109635
• SMILES: c1(c(c(n(n1)C)SCc1ccc(Cl)cc1)CO)C(F)(F)F
• Canonical SMILES: OCc1c(SCc2ccc(cc2)Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H12ClF3N2OS/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-5,20H,6-7H2,1H3
• InChIKey: YIYBNVKXVKIVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)pyrazol-4-yl)methanol
• Synonyms: 5-(4-Chlorobenzylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol 97%; [5-[(4-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

Database IDs

• MDL Number: MFCD00172667
• PubChem SID: 162046378
• PubChem CID: 2773476

CALCULATED PROPERTIES

• Acid pKa: 14.111483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8397026
• LogD (pH = 7.4): 3.8397028
• Log P: 3.8397028
• Molar Refractivity: 88.8578 cm^3
• Polarizability: 28.928568 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 70 °C; 67-70°C

Safety Information

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

Product Information

• Purity: >95%