2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid

• ChemBase ID: 249250
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: n1(c(=O)cc([nH]1)CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)Cc1[nH]n(c(=O)c1)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2O3/c12-7-1-3-9(4-2-7)14-10(15)5-8(13-14)6-11(16)17/h1-5,13H,6H2,(H,16,17)
• InChIKey: JNCFCIGQLXICBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid
• IUPAC Traditional name: [1-(4-fluorophenyl)-5-oxo-2H-pyrazol-3-yl]acetic acid
• Synonyms: [1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD06655644
• PubChem SID: 164305160
• PubChem CID: 4962215

CALCULATED PROPERTIES

• Acid pKa: 3.7563272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.96733594
• LogD (pH = 7.4): -2.559594
• Log P: 0.7777678
• Molar Refractivity: 68.3868 cm^3
• Polarizability: 21.22346 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.484

Product Information

• Purity: 95%