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

• ChemBase ID: 38028
• Molecular Formular: C13H13F2N3O2
• Molecular Mass: 281.2580264
• Monoisotopic Mass: 281.09758311
• SMILES: c12n(c(cc(n2)C2CC2)C(F)F)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(cc2C(F)F)C1CC1
• InChI: InChI=1S/C13H13F2N3O2/c1-2-20-13(19)8-6-16-18-10(11(14)15)5-9(7-3-4-7)17-12(8)18/h5-7,11H,2-4H2,1H3
• InChIKey: FVPTYCMINNLCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03468748
• PubChem SID: 161001335
• PubChem CID: 843507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.233511
• LogD (pH = 7.4): 2.233513
• Log P: 2.233513
• Molar Refractivity: 77.4997 cm^3
• Polarizability: 24.835571 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