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

• ChemBase ID: 41179
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: n1(ncc(c1)O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Oc1cnn(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)7-2-1-3-8(4-7)15-6-9(16)5-14-15/h1-6,16H
• InChIKey: SGZRMGCFXYGLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03791208
• PubChem SID: 162045942
• PubChem CID: 2783031

CALCULATED PROPERTIES

• Acid pKa: 7.687922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.630619
• LogD (pH = 7.4): 2.4601314
• Log P: 2.6333475
• Molar Refractivity: 52.3743 cm^3
• Polarizability: 19.159697 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

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

Product Information

• Purity: >95%