ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 38053
• Molecular Formular: C16H13F2N3O2
• Molecular Mass: 317.2901264
• Monoisotopic Mass: 317.09758311
• SMILES: c12n(c(cc(n2)c2ccccc2)C(F)F)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(cc2C(F)F)c1ccccc1
• InChI: InChI=1S/C16H13F2N3O2/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/h3-9,14H,2H2,1H3
• InChIKey: AZESOZJHNZZYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02253789
• PubChem SID: 161001360
• PubChem CID: 3626150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3554204
• LogD (pH = 7.4): 3.3554223
• Log P: 3.3554223
• Molar Refractivity: 90.2732 cm^3
• Polarizability: 30.880444 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