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

• ChemBase ID: 41296
• Molecular Formular: C12H10ClF3N2OS
• Molecular Mass: 322.7338096
• Monoisotopic Mass: 322.01544629
• SMILES: c1(c(c(n(n1)C)Sc1ccc(Cl)cc1)CO)C(F)(F)F
• Canonical SMILES: OCc1c(Sc2ccc(cc2)Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H10ClF3N2OS/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-5,19H,6H2,1H3
• InChIKey: MAMSGTAPEXYENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00172635
• PubChem SID: 162046059
• PubChem CID: 2773831

CALCULATED PROPERTIES

• Acid pKa: 14.084904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7795398
• LogD (pH = 7.4): 3.77954
• Log P: 3.77954
• Molar Refractivity: 84.1212 cm^3
• Polarizability: 27.114023 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 97 °C; 96-97°C

Safety Information

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

Product Information

• Purity: >95%