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

• ChemBase ID: 121936
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: c12n(ncc2C(=O)OCC)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: CCOC(=O)c1cnn2c1[nH]c(=O)c1c2cccc1
• InChI: InChI=1S/C13H11N3O3/c1-2-19-13(18)9-7-14-16-10-6-4-3-5-8(10)12(17)15-11(9)16/h3-7H,2H2,1H3,(H,15,17)
• InChIKey: IIXIEYBXSSHPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxo-4H,5H-pyrazolo[1,5-a]quinazoline-3-carboxylate
• IUPAC Traditional name: ethyl 5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate
• Synonyms: ethyl 5-oxo-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxylate; ethyl 8-oxo-2,3,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,10,12-pentaene-5-carboxylate

Database IDs

• CAS Number: 25468-51-3
• MDL Number: MFCD00173921
• PubChem SID: 162216289
• PubChem CID: 658330

CALCULATED PROPERTIES

• Acid pKa: 10.047812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2772675
• LogD (pH = 7.4): 2.276352
• Log P: 2.2772791
• Molar Refractivity: 69.9224 cm^3
• Polarizability: 25.991323 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%