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

• ChemBase ID: 55901
• Molecular Formular: C17H18F3N3O3
• Molecular Mass: 369.3383296
• Monoisotopic Mass: 369.13002611
• SMILES: c12n(C(C(F)(F)F)CC(N2)c2ccc(cc2)OC)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1ccc(cc1)OC
• InChI: InChI=1S/C17H18F3N3O3/c1-3-26-16(24)12-9-21-23-14(17(18,19)20)8-13(22-15(12)23)10-4-6-11(25-2)7-5-10/h4-7,9,13-14,22H,3,8H2,1-2H3
• InChIKey: MKQIQKSGFKJFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04049064
• PubChem SID: 162060664
• PubChem CID: 6093907

CALCULATED PROPERTIES

• Acid pKa: 19.586382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5031705
• LogD (pH = 7.4): 3.503325
• Log P: 3.503327
• Molar Refractivity: 99.9451 cm^3
• Polarizability: 32.609116 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false