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

• ChemBase ID: 258437
• Molecular Formular: C13H12F2N2O2
• Molecular Mass: 266.2433864
• Monoisotopic Mass: 266.08668407
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1ccc(cc1F)F
• InChI: InChI=1S/C13H12F2N2O2/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: OOEMUJWRASPUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049199
• PubChem SID: 164314347
• PubChem CID: 16776749

CALCULATED PROPERTIES

• Acid pKa: 3.8952458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66267306
• LogD (pH = 7.4): -0.92333513
• Log P: 2.0470042
• Molar Refractivity: 65.9013 cm^3
• Polarizability: 24.569326 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.406

Product Information

• Purity: 95%