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

• ChemBase ID: 258438
• Molecular Formular: C13H12Cl2N2O2
• Molecular Mass: 299.15258
• Monoisotopic Mass: 298.02758299
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H12Cl2N2O2/c1-7-10(6-13(18)19)8(2)17(16-7)12-4-3-9(14)5-11(12)15/h3-5H,6H2,1-2H3,(H,18,19)
• InChIKey: SDTRHRCHAZIBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045027
• PubChem SID: 164314348
• PubChem CID: 16772702

CALCULATED PROPERTIES

• Acid pKa: 3.8981614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5870968
• LogD (pH = 7.4): 2.5026916E-4
• Log P: 2.964607
• Molar Refractivity: 75.0781 cm^3
• Polarizability: 28.922077 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.546

Product Information

• Purity: 95%