ethyl 5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 50837
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c12c(cnn1ccc(=O)[nH]2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1[nH]c(=O)cc2
• InChI: InChI=1S/C9H9N3O3/c1-2-15-9(14)6-5-10-12-4-3-7(13)11-8(6)12/h3-5H,2H2,1H3,(H,11,13)
• InChIKey: PCKVUOAPCLMZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl 5-oxo-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• CAS Number: 926663-00-5
• MDL Number: MFCD12407818
• PubChem SID: 162055600
• PubChem CID: 16105252

CALCULATED PROPERTIES

• Acid pKa: 12.219438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0346506
• LogD (pH = 7.4): 1.0346444
• Log P: 1.0346507
• Molar Refractivity: 64.2157 cm^3
• Polarizability: 19.339386 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%