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

• ChemBase ID: 124328
• Molecular Formular: C12H11ClN2O4
• Molecular Mass: 282.67974
• Monoisotopic Mass: 282.04073452
• SMILES: c1(c(c(=O)n([nH]1)c1ccc(cc1)Cl)CCO)C(=O)O
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C12H11ClN2O4/c13-7-1-3-8(4-2-7)15-11(17)9(5-6-16)10(14-15)12(18)19/h1-4,14,16H,5-6H2,(H,18,19)
• InChIKey: SPJLANAYHGFDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196005
• PubChem SID: 162218681
• PubChem CID: 45588612

CALCULATED PROPERTIES

• Acid pKa: 2.8336756
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.332034
• LogD (pH = 7.4): -1.4424509
• Log P: 0.7099168
• Molar Refractivity: 79.3128 cm^3
• Polarizability: 25.888285 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.355

Product Information

• Purity: 95%