ethyl 5-(4-chlorophenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 55900
• Molecular Formular: C16H15ClF3N3O2
• Molecular Mass: 373.7574096
• Monoisotopic Mass: 373.08048908
• SMILES: c12n(C(C(F)(F)F)CC(N2)c2ccc(cc2)Cl)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H15ClF3N3O2/c1-2-25-15(24)11-8-21-23-13(16(18,19)20)7-12(22-14(11)23)9-3-5-10(17)6-4-9/h3-6,8,12-13,22H,2,7H2,1H3
• InChIKey: CDKGELVMHVOXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-chlorophenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(4-chlorophenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl 5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD04048251
• PubChem SID: 162060663
• PubChem CID: 6093902

CALCULATED PROPERTIES

• Acid pKa: 19.58648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2648864
• LogD (pH = 7.4): 4.265041
• Log P: 4.265043
• Molar Refractivity: 98.2867 cm^3
• Polarizability: 32.016605 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false