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

• ChemBase ID: 245027
• Molecular Formular: C9H11F3N2O2
• Molecular Mass: 236.1910496
• Monoisotopic Mass: 236.07726226
• SMILES: n1(nc(c(c1C)CC(=O)O)C)CC(F)(F)F
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)CC(F)(F)F
• InChI: InChI=1S/C9H11F3N2O2/c1-5-7(3-8(15)16)6(2)14(13-5)4-9(10,11)12/h3-4H2,1-2H3,(H,15,16)
• InChIKey: UCFGWZYLWDZPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19611407
• PubChem SID: 164300937
• PubChem CID: 63935788

CALCULATED PROPERTIES

• Acid pKa: 3.983229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27050027
• LogD (pH = 7.4): -1.8821036
• Log P: 0.9230407
• Molar Refractivity: 61.4603 cm^3
• Polarizability: 18.095985 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%