1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 282904
• Molecular Formular: C13H13F3N2O
• Molecular Mass: 270.2503296
• Monoisotopic Mass: 270.09799771
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(C(F)(F)F)O
• Canonical SMILES: Cc1nn(c(c1C(C(F)(F)F)O)C)c1ccccc1
• InChI: InChI=1S/C13H13F3N2O/c1-8-11(12(19)13(14,15)16)9(2)18(17-8)10-6-4-3-5-7-10/h3-7,12,19H,1-2H3
• InChIKey: LNWVNSTWSGJFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethanol
• Synonyms: 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-ol

Database IDs

• MDL Number: MFCD20731101
• PubChem SID: 180668435
• PubChem CID: 56828022

CALCULATED PROPERTIES

• Acid pKa: 10.437057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.636899
• LogD (pH = 7.4): 2.6371036
• Log P: 2.6375093
• Molar Refractivity: 66.0971 cm^3
• Polarizability: 24.467417 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%