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

• ChemBase ID: 247708
• Molecular Formular: C10H13F3N2O2
• Molecular Mass: 250.2176296
• Monoisotopic Mass: 250.09291233
• SMILES: n1(nc(c(c1C)C(C(=O)O)C)C)CC(F)(F)F
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)CC(F)(F)F)C
• InChI: InChI=1S/C10H13F3N2O2/c1-5(9(16)17)8-6(2)14-15(7(8)3)4-10(11,12)13/h5H,4H2,1-3H3,(H,16,17)
• InChIKey: STCIXWLFZGDZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303618
• PubChem CID: 71758286

CALCULATED PROPERTIES

• Acid pKa: 4.057765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35805666
• LogD (pH = 7.4): -1.2902929
• Log P: 1.5150235
• Molar Refractivity: 66.0348 cm^3
• Polarizability: 19.874432 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.569

Product Information

• Purity: 95%