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

• ChemBase ID: 38057
• Molecular Formular: C16H17F2N3O2
• Molecular Mass: 321.3218864
• Monoisotopic Mass: 321.12888324
• SMILES: c12n(C(CC(N2)c2ccccc2)C(F)F)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1NC(CC2C(F)F)c1ccccc1
• InChI: InChI=1S/C16H17F2N3O2/c1-2-23-16(22)11-9-19-21-13(14(17)18)8-12(20-15(11)21)10-6-4-3-5-7-10/h3-7,9,12-14,20H,2,8H2,1H3
• InChIKey: HZUMEWYPZWQXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02253802
• PubChem SID: 161001364
• PubChem CID: 5741884

CALCULATED PROPERTIES

• Acid pKa: 19.670115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1720698
• LogD (pH = 7.4): 3.1722357
• Log P: 3.1722376
• Molar Refractivity: 92.5922 cm^3
• Polarizability: 30.209064 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