ethyl 5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 253478
• Molecular Formular: C13H12F3N3O2
• Molecular Mass: 299.2484896
• Monoisotopic Mass: 299.0881613
• SMILES: c1(c(n(nc1)c1ncc(C(F)(F)F)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c1-3-21-12(20)10-7-18-19(8(10)2)11-5-4-9(6-17-11)13(14,15)16/h4-7H,3H2,1-2H3
• InChIKey: GGYXXNUZAKJRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylate
• Synonyms: ethyl 5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD09040535
• PubChem SID: 164309388
• PubChem CID: 16227847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8735335
• LogD (pH = 7.4): 2.873544
• Log P: 2.8735442
• Molar Refractivity: 70.4736 cm^3
• Polarizability: 25.145445 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 3.221

Product Information

• Purity: 95%