3-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 251891
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c(=O)c(c([nH]1)C)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(C)[nH]n(c1=O)c1ccccc1
• InChI: InChI=1S/C13H14N2O3/c1-9-11(7-8-12(16)17)13(18)15(14-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3,(H,16,17)
• InChIKey: XKTHNGDXNWGAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(3-methyl-5-oxo-1-phenyl-2H-pyrazol-4-yl)propanoic acid
• Synonyms: 3-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD07841686
• PubChem SID: 164307801
• PubChem CID: 680879

CALCULATED PROPERTIES

• Acid pKa: 4.229579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05050742
• LogD (pH = 7.4): -1.854515
• Log P: 1.2413238
• Molar Refractivity: 77.3595 cm^3
• Polarizability: 25.115694 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.539

Product Information

• Purity: 95%