1-(2,4-dimethylphenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 115014
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: n1(c(=O)c(c([nH]1)C(=O)O)CCO)c1c(cc(cc1)C)C
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccc(cc1C)C)C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-8-3-4-11(9(2)7-8)16-13(18)10(5-6-17)12(15-16)14(19)20/h3-4,7,15,17H,5-6H2,1-2H3,(H,19,20)
• InChIKey: GCWLJHXQJOJRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dimethylphenyl)-4-(2-hydroxyethyl)-5-oxo-2H-pyrazole-3-carboxylic acid
• Synonyms: 1-(2,4-dimethylphenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16652815
• PubChem SID: 162099806
• PubChem CID: 45496341

CALCULATED PROPERTIES

• Acid pKa: 3.180821
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.66111773
• LogD (pH = 7.4): -1.960066
• Log P: 1.1327149
• Molar Refractivity: 84.5904 cm^3
• Polarizability: 27.457418 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.451

Product Information

• Purity: 95+%