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

• ChemBase ID: 115020
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: N1(N=C(C(C1=O)CCC(=O)O)C)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)CCC1C(=NN(C1=O)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C15H18N2O3/c1-9-4-5-12(8-10(9)2)17-15(20)13(11(3)16-17)6-7-14(18)19/h4-5,8,13H,6-7H2,1-3H3,(H,18,19)
• InChIKey: ZDXYJMIFXKTOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652821
• PubChem SID: 162100097
• PubChem CID: 45496346

CALCULATED PROPERTIES

• Acid pKa: 4.029421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.184168
• LogD (pH = 7.4): -0.4765277
• Log P: 2.6654253
• Molar Refractivity: 75.0168 cm^3
• Polarizability: 28.467043 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.153

Product Information

• Purity: 95+%