ethyl 1-(3-cyanophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 253948
• Molecular Formular: C14H10F3N3O2
• Molecular Mass: 309.2433096
• Monoisotopic Mass: 309.07251124
• SMILES: c1(c(cnn1c1cc(C#N)ccc1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1cccc(c1)C#N
• InChI: InChI=1S/C14H10F3N3O2/c1-2-22-13(21)11-8-19-20(12(11)14(15,16)17)10-5-3-4-9(6-10)7-18/h3-6,8H,2H2,1H3
• InChIKey: NLOMDRDZZCLQSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-cyanophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(3-cyanophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: ethyl 1-(3-cyanophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD09403612
• PubChem SID: 164309858
• PubChem CID: 17485404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.073294
• LogD (pH = 7.4): 3.073295
• Log P: 3.073295
• Molar Refractivity: 72.7664 cm^3
• Polarizability: 26.689808 Å^3
• Polar Surface Area: 67.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.619

Product Information

• Purity: 95%