4-oxo-4-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 234635
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: N1=C(CCN1C(=O)CCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=N1)c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C13H14N2O3/c16-12(6-7-13(17)18)15-9-8-11(14-15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,17,18)
• InChIKey: VECNTNSSHKQXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(3-phenyl-4,5-dihydropyrazol-1-yl)butanoic acid
• Synonyms: 4-oxo-4-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD06357383
• PubChem SID: 164290545
• PubChem CID: 3369281

CALCULATED PROPERTIES

• Acid pKa: 4.047026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52411157
• LogD (pH = 7.4): -2.1909213
• Log P: 0.94098604
• Molar Refractivity: 65.3141 cm^3
• Polarizability: 24.957079 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.075

Product Information

• Purity: 95%