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

• ChemBase ID: 115226
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: n1c(c(cn1c1ccc(cc1)F)OC)C(=O)O
• Canonical SMILES: COc1cn(nc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2O3/c1-17-9-6-14(13-10(9)11(15)16)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,15,16)
• InChIKey: FOSJRFHQENWOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-methoxy-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-4-methoxy-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11986416
• PubChem SID: 162099891
• PubChem CID: 33676673

CALCULATED PROPERTIES

• Acid pKa: 3.8152518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40005347
• LogD (pH = 7.4): -1.1677878
• Log P: 2.0875282
• Molar Refractivity: 57.9835 cm^3
• Polarizability: 22.016994 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.281

Product Information

• Purity: 95+%