ethyl 5-(naphthalen-1-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 38025
• Molecular Formular: C20H14F3N3O2
• Molecular Mass: 385.3392696
• Monoisotopic Mass: 385.10381136
• SMILES: c12n(c(cc(n1)c1c3c(ccc1)cccc3)C(F)(F)F)ncc2C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1cccc2c1cccc2
• InChI: InChI=1S/C20H14F3N3O2/c1-2-28-19(27)15-11-24-26-17(20(21,22)23)10-16(25-18(15)26)14-9-5-7-12-6-3-4-8-13(12)14/h3-11H,2H2,1H3
• InChIKey: OZCPXZZOCCLTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(naphthalen-1-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(naphthalen-1-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl 5-(1-naphthyl)-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD04049065
• PubChem SID: 161001332
• PubChem CID: 1259794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8336577
• LogD (pH = 7.4): 4.8336596
• Log P: 4.8336596
• Molar Refractivity: 107.6131 cm^3
• Polarizability: 38.056602 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false