ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 8327
• Molecular Formular: C13H11F3N2O2
• Molecular Mass: 284.2338496
• Monoisotopic Mass: 284.07726226
• SMILES: c1cccc(c1)n1c(c(cn1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H11F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: ZJGRCTISRZQYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester; Ethyl 2-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate; Ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate; Ethyl 2-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate; Ethyl 1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 741717-63-5; 112055-34-2
• MDL Number: MFCD00068138; MFCD10568308
• PubChem SID: 160971634
• PubChem CID: 2780269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2171977
• LogD (pH = 7.4): 3.2171988
• Log P: 3.2171988
• Molar Refractivity: 67.0448 cm^3
• Polarizability: 24.81908 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-125°C/0.06mm; 125°C/0.06mm
• Hydrophobicity(logP): 4.018

Safety Information

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

Product Information

• Purity: 95%; 95+%