[3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

• ChemBase ID: 289478
• Molecular Formular: C5H5F3N2O
• Molecular Mass: 166.1012096
• Monoisotopic Mass: 166.03539745
• SMILES: OCc1c[nH]nc1C(F)(F)F
• Canonical SMILES: OCc1c[nH]nc1C(F)(F)F
• InChI: InChI=1S/C5H5F3N2O/c6-5(7,8)4-3(2-11)1-9-10-4/h1,11H,2H2,(H,9,10)
• InChIKey: PPTPNGBNXZGCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
• Synonyms: (3-Trifluoromethyl-1H-pyrazol-4-yl)methanol; (3-(TrifluoroMethyl)-1H-pyrazol-4-yl)Methanol

Database IDs

• CAS Number: 1001020-13-8
• MDL Number: MFCD16620670
• PubChem SID: 180675009
• PubChem CID: 59520494

CALCULATED PROPERTIES

• Acid pKa: 11.869351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.77377784
• LogD (pH = 7.4): 0.7737642
• Log P: 0.77377886
• Molar Refractivity: 32.163 cm^3
• Polarizability: 11.158781 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%