ethyl 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 38016
• Molecular Formular: C17H15F2N3O3
• Molecular Mass: 347.3161064
• Monoisotopic Mass: 347.1081478
• SMILES: c12n(c(cc(n1)c1c(OC)cccc1)C(F)F)ncc2C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(cc2C(F)F)c1ccccc1OC
• InChI: InChI=1S/C17H15F2N3O3/c1-3-25-17(23)11-9-20-22-13(15(18)19)8-12(21-16(11)22)10-6-4-5-7-14(10)24-2/h4-9,15H,3H2,1-2H3
• InChIKey: XFZAKTOOFRPCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl 7-(difluoromethyl)-5-(2-methoxyphenyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD04048850
• PubChem SID: 161001323
• PubChem CID: 4766422

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1977494
• LogD (pH = 7.4): 3.197751
• Log P: 3.197751
• Molar Refractivity: 96.7364 cm^3
• Polarizability: 33.433113 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false