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

• ChemBase ID: 289963
• Molecular Formular: C6H7F3N2O
• Molecular Mass: 180.1277896
• Monoisotopic Mass: 180.05104751
• SMILES: OCc1cn(C)nc1C(F)(F)F
• Canonical SMILES: OCc1cn(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H7F3N2O/c1-11-2-4(3-12)5(10-11)6(7,8)9/h2,12H,3H2,1H3
• InChIKey: JJYUUFIIBBRUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
• Synonyms: (1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methanol

Database IDs

• CAS Number: 540468-96-0
• PubChem SID: 180675494
• PubChem CID: 21039553

CALCULATED PROPERTIES

• Acid pKa: 14.320035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8974543
• LogD (pH = 7.4): 0.89745486
• Log P: 0.8974549
• Molar Refractivity: 47.379 cm^3
• Polarizability: 12.840957 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%