ethyl 2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 82469
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: n12c(=O)c(c[nH]c1cc(n2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C10H11N3O3/c1-3-16-10(15)7-5-11-8-4-6(2)12-13(8)9(7)14/h4-5,11H,3H2,1-2H3
• InChIKey: WXRXRSKNZBVDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 99056-35-6
• MDL Number: MFCD00067951
• PubChem SID: 162069588
• PubChem CID: 2736451

CALCULATED PROPERTIES

• Acid pKa: 10.030748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56020296
• LogD (pH = 7.4): 0.55925065
• Log P: 0.5602151
• Molar Refractivity: 57.0104 cm^3
• Polarizability: 21.02747 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%