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

• ChemBase ID: 44038
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: c1(nn(cc1O)c1ccccc1)C(F)(F)F
• Canonical SMILES: Oc1cn(nc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)9-8(16)6-15(14-9)7-4-2-1-3-5-7/h1-6,16H
• InChIKey: ZHCWJNLQJDKCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 119868-24-5
• MDL Number: MFCD02327419
• PubChem SID: 162048801
• PubChem CID: 848526

CALCULATED PROPERTIES

• Acid pKa: 6.4916863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9788017
• LogD (pH = 7.4): 2.1818264
• Log P: 3.0191977
• Molar Refractivity: 52.0023 cm^3
• Polarizability: 19.16445 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%