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

• ChemBase ID: 41294
• Molecular Formular: C12H11F3N2OS
• Molecular Mass: 288.2887496
• Monoisotopic Mass: 288.05441864
• SMILES: c1(c(c(n(n1)C)Sc1ccccc1)CO)C(F)(F)F
• Canonical SMILES: OCc1c(Sc2ccccc2)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H11F3N2OS/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-6,18H,7H2,1H3
• InChIKey: XMTQBTQZSHALEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]methanol
• Synonyms: 1-Methyl-5-(phenylthio)-3-(trifluoromethyl)-1H-pyrazol-4-ylmethanol 97%; [1-Methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

Database IDs

• MDL Number: MFCD00172634
• PubChem SID: 162046057
• PubChem CID: 2775498

CALCULATED PROPERTIES

• Acid pKa: 14.084899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1754951
• LogD (pH = 7.4): 3.1754954
• Log P: 3.1754954
• Molar Refractivity: 79.3164 cm^3
• Polarizability: 25.141077 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 46 °C; 45-46°C

Safety Information

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

Product Information

• Purity: >95%