1-(4-fluorophenyl)-4-[(4-fluorophenyl)methoxy]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 115577
• Molecular Formular: C17H12F2N2O3
• Molecular Mass: 330.2855864
• Monoisotopic Mass: 330.08159869
• SMILES: n1c(c(cn1c1ccc(cc1)F)OCc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)COc1cn(nc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C17H12F2N2O3/c18-12-3-1-11(2-4-12)10-24-15-9-21(20-16(15)17(22)23)14-7-5-13(19)6-8-14/h1-9H,10H2,(H,22,23)
• InChIKey: QDSCEILSPRZCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methoxy]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methoxy]pyrazole-3-carboxylic acid
• Synonyms: 4-[(4-fluorobenzyl)oxy]-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11986668
• PubChem SID: 162101340
• PubChem CID: 33677806

CALCULATED PROPERTIES

• Acid pKa: 3.8145375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.266539
• LogD (pH = 7.4): 0.6990533
• Log P: 3.9547033
• Molar Refractivity: 82.8125 cm^3
• Polarizability: 31.261175 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.222

Product Information

• Purity: 95+%