5-methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-ol

• ChemBase ID: 42041
• Molecular Formular: C11H9F3N2O
• Molecular Mass: 242.1971696
• Monoisotopic Mass: 242.06669758
• SMILES: c1(c(c(nn1c1ccccc1)C(F)(F)F)O)C
• Canonical SMILES: Oc1c(C)n(nc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H9F3N2O/c1-7-9(17)10(11(12,13)14)15-16(7)8-5-3-2-4-6-8/h2-6,17H,1H3
• InChIKey: YOHTWWBAMZHHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-ol
• IUPAC Traditional name: 5-methyl-1-phenyl-3-(trifluoromethyl)pyrazol-4-ol
• Synonyms: 5-Methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-ol

Database IDs

• CAS Number: 119868-25-6
• MDL Number: MFCD03426594
• PubChem SID: 162046804
• PubChem CID: 820226

CALCULATED PROPERTIES

• Acid pKa: 6.8497276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.200495
• LogD (pH = 7.4): 2.6151845
• Log P: 3.218759
• Molar Refractivity: 57.152 cm^3
• Polarizability: 20.899632 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%