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

• ChemBase ID: 257749
• Molecular Formular: C13H12Cl2N2O2
• Molecular Mass: 299.15258
• Monoisotopic Mass: 298.02758299
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H12Cl2N2O2/c1-7-10(6-13(18)19)8(2)17(16-7)9-3-4-11(14)12(15)5-9/h3-5H,6H2,1-2H3,(H,18,19)
• InChIKey: ZXBAIKNVFZPFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044656
• PubChem SID: 164313659
• PubChem CID: 16772341

CALCULATED PROPERTIES

• Acid pKa: 3.8693523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5548807
• LogD (pH = 7.4): -0.015821215
• Log P: 2.9547672
• Molar Refractivity: 75.0781 cm^3
• Polarizability: 28.936441 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 3.426

Product Information

• Purity: 95%