ethyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate

• ChemBase ID: 101858
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n12c(nc(cc1Cl)C(=O)OCC)ccn2
• Canonical SMILES: CCOC(=O)c1cc(Cl)n2c(n1)ccn2
• InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-5-7(10)13-8(12-6)3-4-11-13/h3-5H,2H2,1H3
• InChIKey: XZOUEGUVGJXUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate
• Synonyms: ethyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate

Database IDs

• CAS Number: 61098-37-1
• MDL Number: MFCD13151991
• PubChem SID: 162088245
• PubChem CID: 12366074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5181519
• LogD (pH = 7.4): 1.5181631
• Log P: 1.5181632
• Molar Refractivity: 64.9814 cm^3
• Polarizability: 20.694447 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%