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951626-95-2 molecular structure
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ethyl 4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ChemBase ID: 287453
Molecular Formular: C9H11N3O3
Molecular Mass: 209.20194
Monoisotopic Mass: 209.08004123
SMILES and InChIs

SMILES:
O=C(c1nn2c(C(=O)NCC2)c1)OCC
Canonical SMILES:
CCOC(=O)c1cc2n(n1)CCNC2=O
InChI:
InChI=1S/C9H11N3O3/c1-2-15-9(14)6-5-7-8(13)10-3-4-12(7)11-6/h5H,2-4H2,1H3,(H,10,13)
InChIKey:
RNMVWTOANIAUAU-UHFFFAOYSA-N

Cite this record

CBID:287453 http://www.chembase.cn/molecule-287453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
IUPAC Traditional name
ethyl 4-oxo-5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
Synonyms
Ethyl 4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CAS Number
951626-95-2
MDL Number
MFCD09832110
PubChem SID
180672984
PubChem CID
42873667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD149624 Please log in.
Data Source Data ID
PubChem 42873667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.624467  H Acceptors
H Donor LogD (pH = 5.5) -0.22996639 
LogD (pH = 7.4) -0.22996657  Log P -0.22996634 
Molar Refractivity 63.2469 cm3 Polarizability 19.340595 Å3
Polar Surface Area 73.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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