3,6-diethyl 7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate

• ChemBase ID: 50832
• Molecular Formular: C12H13N3O5
• Molecular Mass: 279.24872
• Monoisotopic Mass: 279.08552053
• SMILES: n12c(c(cn2)C(=O)OCC)[nH]cc(c1=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2n(c1=O)ncc2C(=O)OCC
• InChI: InChI=1S/C12H13N3O5/c1-3-19-11(17)7-6-14-15-9(7)13-5-8(10(15)16)12(18)20-4-2/h5-6,13H,3-4H2,1-2H3
• InChIKey: IHIGEAGNTNXSLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diethyl 7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
• IUPAC Traditional name: 3,6-diethyl 7-oxo-4H-pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
• Synonyms: Diethyl 7-oxo-4,7-dihydropyrazolo[1,5-a]-pyrimidine-3,6-dicarboxylate

Database IDs

• MDL Number: MFCD01812303
• PubChem SID: 162055595
• PubChem CID: 10858841

CALCULATED PROPERTIES

• Acid pKa: 9.409466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78907907
• LogD (pH = 7.4): 0.7851129
• Log P: 0.7891299
• Molar Refractivity: 69.1928 cm^3
• Polarizability: 25.62614 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%