ethyl 7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 40122
• Molecular Formular: C17H15F3N4O2
• Molecular Mass: 364.3218096
• Monoisotopic Mass: 364.1147104
• SMILES: n12c(c(c(n2)C)c2cc(ccc2)C(F)(F)F)ncc(c1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1N)nc(c2c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H15F3N4O2/c1-3-26-16(25)12-8-22-15-13(9(2)23-24(15)14(12)21)10-5-4-6-11(7-10)17(18,19)20/h4-8H,3,21H2,1-2H3
• InChIKey: RVQVZEKEGZIUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 7-amino-2-methyl-3-[3-(trifluoromethyl)-phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate; Ethyl 7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 886762-57-8
• MDL Number: MFCD06200917
• PubChem SID: 162044885
• PubChem CID: 2782982

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5798812
• LogD (pH = 7.4): 3.5800643
• Log P: 3.5800667
• Molar Refractivity: 100.2026 cm^3
• Polarizability: 33.57707 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181 °C; 179-181°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%