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25468-51-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:121936 http://www.chembase.cn/molecule-121936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
25468-51-3
MDL Number
MFCD00173921
PubChem SID
162216289
PubChem CID
658330

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 658330 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.047812  H Acceptors
H Donor LogD (pH = 5.5) 2.2772675 
LogD (pH = 7.4) 2.276352  Log P 2.2772791 
Molar Refractivity 69.9224 cm3 Polarizability 25.991323 Å3
Polar Surface Area 73.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
201 - 203°C expand Show data source
Hydrophobicity(logP)
1.324 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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