ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 289692
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: O=C(c1c2nc(Cl)ccn2nc1)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(Cl)cc2
• InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13/h3-5H,2H2,1H3
• InChIKey: UOZKVCQDLXBWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• CAS Number: 1224944-77-7
• PubChem SID: 180675223
• PubChem CID: 58063474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8374774
• LogD (pH = 7.4): 1.8374794
• Log P: 1.8374794
• Molar Refractivity: 66.4136 cm^3
• Polarizability: 20.719093 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%