2-[1-(2,4-dichlorophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetic acid

• ChemBase ID: 282973
• Molecular Formular: C11H8Cl2N2O3
• Molecular Mass: 287.09882
• Monoisotopic Mass: 285.99119749
• SMILES: N1(N=C(CC1=O)CC(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)CC1=NN(C(=O)C1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H8Cl2N2O3/c12-6-1-2-9(8(13)3-6)15-10(16)4-7(14-15)5-11(17)18/h1-3H,4-5H2,(H,17,18)
• InChIKey: PCRYQRSHTUFJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,4-dichlorophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetic acid
• IUPAC Traditional name: [1-(2,4-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]acetic acid
• Synonyms: 2-[1-(2,4-dichlorophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD11523838
• PubChem SID: 180668504
• PubChem CID: 43133800

CALCULATED PROPERTIES

• Acid pKa: 3.424578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56296533
• LogD (pH = 7.4): -0.76955426
• Log P: 2.6270185
• Molar Refractivity: 65.4462 cm^3
• Polarizability: 25.202599 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%