1-(2-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 280105
• Molecular Formular: C12H9F3N2O3
• Molecular Mass: 286.2066696
• Monoisotopic Mass: 286.05652682
• SMILES: c1(n(ncc1C(=O)O)c1c(OC)cccc1)C(F)(F)F
• Canonical SMILES: COc1ccccc1n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C12H9F3N2O3/c1-20-9-5-3-2-4-8(9)17-10(12(13,14)15)7(6-16-17)11(18)19/h2-6H,1H3,(H,18,19)
• InChIKey: KPUUIGGXHBRGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 618070-64-7
• MDL Number: MFCD03934810
• PubChem SID: 180665636
• PubChem CID: 3385030

CALCULATED PROPERTIES

• Acid pKa: 3.2902155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16368988
• LogD (pH = 7.4): -1.0715469
• Log P: 2.3568256
• Molar Refractivity: 63.9903 cm^3
• Polarizability: 23.551895 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%