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

• ChemBase ID: 67542
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: n1n(c(cc1C(F)(F)F)O)c1ccccc1
• Canonical SMILES: Oc1cc(nn1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,16H
• InChIKey: CGMKIOXMUMZDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-phenyl-5-(trifluoromethyl)pyrazol-3-ol
• Synonyms: 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol

Database IDs

• CAS Number: 96145-98-1
• MDL Number: MFCD03714773
• PubChem SID: 162033277
• PubChem CID: 892717

CALCULATED PROPERTIES

• Acid pKa: 6.0980144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0137687
• LogD (pH = 7.4): 1.9760113
• Log P: 3.1084888
• Molar Refractivity: 51.2556 cm^3
• Polarizability: 19.16292 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%