2-{3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 93037
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: n1c(c2cc(ccc2)C(F)(F)F)ccn1CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-2-8(6-9)10-4-5-17(16-10)7-11(18)19/h1-6H,7H2,(H,18,19)
• InChIKey: LPPGGWHLEXOHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl}acetic acid
• Synonyms: 3-[3-(Trifluoromethyl)phenyl]-1H-pyrazol-1-ylacetic acid

Database IDs

• MDL Number: MFCD00973826
• PubChem SID: 162079735
• PubChem CID: 2777689

CALCULATED PROPERTIES

• Acid pKa: 3.8344424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1146793
• LogD (pH = 7.4): -0.45930737
• Log P: 2.7900133
• Molar Refractivity: 71.7839 cm^3
• Polarizability: 23.406878 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant