1-(2-fluorophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 115013
• Molecular Formular: C12H11FN2O4
• Molecular Mass: 266.2251432
• Monoisotopic Mass: 266.07028506
• SMILES: n1(c(=O)c(c([nH]1)C(=O)O)CCO)c1c(F)cccc1
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccccc1F)C(=O)O
• InChI: InChI=1S/C12H11FN2O4/c13-8-3-1-2-4-9(8)15-11(17)7(5-6-16)10(14-15)12(18)19/h1-4,14,16H,5-6H2,(H,18,19)
• InChIKey: KYRVPHKLRDCFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-(2-hydroxyethyl)-5-oxo-2H-pyrazole-3-carboxylic acid
• Synonyms: 1-(2-fluorophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16652814
• PubChem SID: 162100310
• PubChem CID: 45496340

CALCULATED PROPERTIES

• Acid pKa: 2.8301837
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7045885
• LogD (pH = 7.4): -1.793387
• Log P: 0.24857402
• Molar Refractivity: 74.7244 cm^3
• Polarizability: 23.73353 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.971

Product Information

• Purity: 95+%