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

• ChemBase ID: 113194
• Molecular Formular: C12H11F3N4O2
• Molecular Mass: 300.2365496
• Monoisotopic Mass: 300.08341027
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N4O2/c1-2-21-11(20)8-6-18-19(10(8)16)9-4-3-7(5-17-9)12(13,14)15/h3-6H,2,16H2,1H3
• InChIKey: CTENAVZLUIFZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate; 5-Amino-1-(5-trifluoromethyl-pyridin-2-yl)-1H-pyrazole-4-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD01911397
• PubChem SID: 162098332
• PubChem CID: 722162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5842767
• LogD (pH = 7.4): 2.584347
• Log P: 2.584348
• Molar Refractivity: 69.2776 cm^3
• Polarizability: 24.590557 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.85129
• Hydrophobicity(logP): 3.06

Product Information

• Purity: 95%; 95+%