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

• ChemBase ID: 41297
• Molecular Formular: C13H10F6N2OS
• Molecular Mass: 356.2867192
• Monoisotopic Mass: 356.04180327
• SMILES: c1c(cc(cc1)C(F)(F)F)Sc1c(c(nn1C)C(F)(F)F)CO
• Canonical SMILES: OCc1c(Sc2cccc(c2)C(F)(F)F)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H10F6N2OS/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-5,22H,6H2,1H3
• InChIKey: BFTPQQRZZCLFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrazol-4-yl]methanol
• Synonyms: [1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenylthio]-1H-pyrazol-4-yl]methanol 97%; (1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methanol; (1-Methyl-3-(trifluoromethyl)-5-{[3-(trifluoro-methyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methanol

Database IDs

• MDL Number: MFCD00172636
• PubChem SID: 162046060
• PubChem CID: 1475904

CALCULATED PROPERTIES

• Acid pKa: 14.08473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.053344
• LogD (pH = 7.4): 4.053344
• Log P: 4.053344
• Molar Refractivity: 85.2901 cm^3
• Polarizability: 26.636597 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-60°C; 61 - 62 °C; 61-62°C

Safety Information

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

Product Information

• Purity: >95%