ethyl 6-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 56056
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: c1(cn2c(nc1)c(cn2)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)Cl
• InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)7-4-12-13-5-6(10)3-11-8(7)13/h3-5H,2H2,1H3
• InChIKey: KSHZHABDIBXVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl 6-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• CAS Number: 936074-36-1
• MDL Number: MFCD09261471
• PubChem SID: 162060819
• PubChem CID: 16767382

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6173002
• LogD (pH = 7.4): 1.6173022
• Log P: 1.6173022
• Molar Refractivity: 65.3523 cm^3
• Polarizability: 20.675808 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false