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

• ChemBase ID: 115021
• Molecular Formular: C13H13FN2O3
• Molecular Mass: 264.2523232
• Monoisotopic Mass: 264.09102051
• SMILES: N1(N=C(C(C1=O)CCC(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCC1C(=NN(C1=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C13H13FN2O3/c1-8-11(6-7-12(17)18)13(19)16(15-8)10-4-2-9(14)3-5-10/h2-5,11H,6-7H2,1H3,(H,17,18)
• InChIKey: CTLSYMXLMGGLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444204
• PubChem SID: 162099722
• PubChem CID: 16227075

CALCULATED PROPERTIES

• Acid pKa: 3.7873654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06688463
• LogD (pH = 7.4): -1.4868551
• Log P: 1.7812845
• Molar Refractivity: 65.1508 cm^3
• Polarizability: 24.699814 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.675
• Hydrophobicity(logP): 0.962

Product Information

• Purity: 95%; 95+%