1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 40225
• Molecular Formular: C13H11F3N2O3
• Molecular Mass: 300.2332496
• Monoisotopic Mass: 300.07217688
• SMILES: c1(c(c(nn1C)C)C(=O)O)Oc1cc(ccc1)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Oc1cccc(c1)C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C13H11F3N2O3/c1-7-10(12(19)20)11(18(2)17-7)21-9-5-3-4-8(6-9)13(14,15)16/h3-6H,1-2H3,(H,19,20)
• InChIKey: PXLDNTZHJFLCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
• Synonyms: 1,3-Dimethyl -5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid 97%; 1,3-Dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD01935857
• PubChem SID: 162044988
• PubChem CID: 2774290

CALCULATED PROPERTIES

• Acid pKa: 3.9251094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0557821
• LogD (pH = 7.4): -0.5536877
• Log P: 2.6574857
• Molar Refractivity: 78.2769 cm^3
• Polarizability: 24.658804 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 203 °C; 200-203°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%