4-(difluoromethoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 246746
• Molecular Formular: C11H8F2N2O3
• Molecular Mass: 254.1896264
• Monoisotopic Mass: 254.05029857
• SMILES: c1(nn(cc1OC(F)F)c1ccccc1)C(=O)O
• Canonical SMILES: FC(Oc1cn(nc1C(=O)O)c1ccccc1)F
• InChI: InChI=1S/C11H8F2N2O3/c12-11(13)18-8-6-15(14-9(8)10(16)17)7-4-2-1-3-5-7/h1-6,11H,(H,16,17)
• InChIKey: IKLMANZHCBSHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(difluoromethoxy)-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 4-(difluoromethoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11523855
• PubChem SID: 164302656
• PubChem CID: 43133865

CALCULATED PROPERTIES

• Acid pKa: 3.8092108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1782771
• LogD (pH = 7.4): -0.38654742
• Log P: 2.8715844
• Molar Refractivity: 57.776 cm^3
• Polarizability: 21.882711 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.17

Product Information

• Purity: 95%