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

• ChemBase ID: 56063
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c1n2c(ncc1C=O)c(cn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)C=O
• InChI: InChI=1S/C10H9N3O3/c1-2-16-10(15)8-4-12-13-5-7(6-14)3-11-9(8)13/h3-6H,2H2,1H3
• InChIKey: TZUNKGZQWMSNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1160264-04-9
• MDL Number: MFCD12197701
• PubChem SID: 162060826
• PubChem CID: 46779155

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7257576
• LogD (pH = 7.4): 0.72575986
• Log P: 0.72575986
• Molar Refractivity: 67.1315 cm^3
• Polarizability: 20.655521 Å^3
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false