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

• ChemBase ID: 38015
• Molecular Formular: C17H15F2N3O2
• Molecular Mass: 331.3167064
• Monoisotopic Mass: 331.11323318
• SMILES: c12n(c(cc(n2)c2ccc(cc2)C)C(F)F)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(cc2C(F)F)c1ccc(cc1)C
• InChI: InChI=1S/C17H15F2N3O2/c1-3-24-17(23)12-9-20-22-14(15(18)19)8-13(21-16(12)22)11-6-4-10(2)5-7-11/h4-9,15H,3H2,1-2H3
• InChIKey: IIGATCWUWDOLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03074470
• PubChem SID: 161001322
• PubChem CID: 1258937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.868842
• LogD (pH = 7.4): 3.8688438
• Log P: 3.8688438
• Molar Refractivity: 95.3144 cm^3
• Polarizability: 32.635574 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false