methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

• ChemBase ID: 57621
• Molecular Formular: C15H10F3N3O2
• Molecular Mass: 321.2540096
• Monoisotopic Mass: 321.07251124
• SMILES: n1c(cc2n1c(cc(n2)c1ccccc1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H10F3N3O2/c1-23-14(22)11-8-13-19-10(9-5-3-2-4-6-9)7-12(15(16,17)18)21(13)20-11/h2-8H,1H3
• InChIKey: LBMPDECEGMPFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• Synonyms: Methyl 5-phenyl-7-(trifluoromethyl)-pyrazolo[1,5-a]pyrimidine-2-carboxylate

Database IDs

• MDL Number: MFCD00400429
• PubChem SID: 162062384
• PubChem CID: 753813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.673225
• LogD (pH = 7.4): 3.6732252
• Log P: 3.6732252
• Molar Refractivity: 86.0423 cm^3
• Polarizability: 28.860685 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false