4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid

• ChemBase ID: 11151
• Molecular Formular: C20H19FN2O4
• Molecular Mass: 370.3742632
• Monoisotopic Mass: 370.13288532
• SMILES: O=C(CCC(=O)N1N=C(CC1c1ccc(cc1)F)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)F)C(=O)CCC(=O)O
• InChI: InChI=1S/C20H19FN2O4/c1-27-16-8-4-13(5-9-16)17-12-18(14-2-6-15(21)7-3-14)23(22-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)
• InChIKey: DYTZNOMYFZLYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[5-(4-Fluoro-phenyl)-3-(4-methoxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-4-oxo-butyric acid

Database IDs

• CAS Number: 337482-93-6
• MDL Number: MFCD02046137
• PubChem SID: 160974458
• PubChem CID: 2879132

CALCULATED PROPERTIES

• Acid pKa: 3.8408787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0471485
• LogD (pH = 7.4): -0.5330622
• Log P: 2.7102568
• Molar Refractivity: 96.2765 cm^3
• Polarizability: 36.752045 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false