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

• ChemBase ID: 283347
• Molecular Formular: C11H8F2N2O3
• Molecular Mass: 254.1896264
• Monoisotopic Mass: 254.05029857
• SMILES: c1(c(n[nH]c1)c1cc(OC(F)F)ccc1)C(=O)O
• Canonical SMILES: FC(Oc1cccc(c1)c1n[nH]cc1C(=O)O)F
• InChI: InChI=1S/C11H8F2N2O3/c12-11(13)18-7-3-1-2-6(4-7)9-8(10(16)17)5-14-15-9/h1-5,11H,(H,14,15)(H,16,17)
• InChIKey: KLKTXWKBFAZFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11540908
• PubChem SID: 180668878
• PubChem CID: 43328112

CALCULATED PROPERTIES

• Acid pKa: 3.3818812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.619684
• LogD (pH = 7.4): -0.67341554
• Log P: 2.7371755
• Molar Refractivity: 58.2379 cm^3
• Polarizability: 22.494705 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.24

Product Information

• Purity: 95%