3-(difluoromethyl)-1-methyl-1H-pyrazol-5-ol

• ChemBase ID: 243775
• Molecular Formular: C5H6F2N2O
• Molecular Mass: 148.1107464
• Monoisotopic Mass: 148.04481926
• SMILES: c1(nn(c(c1)O)C)C(F)F
• Canonical SMILES: FC(c1cc(n(n1)C)O)F
• InChI: InChI=1S/C5H6F2N2O/c1-9-4(10)2-3(8-9)5(6)7/h2,5,10H,1H3
• InChIKey: KFXMFYSIIHTNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-1-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-(difluoromethyl)-2-methylpyrazol-3-ol
• Synonyms: 3-(difluoromethyl)-1-methyl-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD16619807
• PubChem SID: 164299685
• PubChem CID: 14614713

CALCULATED PROPERTIES

• Acid pKa: 6.6479883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70380396
• LogD (pH = 7.4): -0.03218675
• Log P: 0.7328757
• Molar Refractivity: 40.9259 cm^3
• Polarizability: 11.0973 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%