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39753-81-6 molecular structure
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ethyl 2-(4-nitro-1H-pyrazol-1-yl)acetate

ChemBase ID: 36950
Molecular Formular: C7H9N3O4
Molecular Mass: 199.16406
Monoisotopic Mass: 199.05930578
SMILES and InChIs

SMILES:
n1cc(cn1CC(=O)OCC)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cn(nc1)CC(=O)OCC
InChI:
InChI=1S/C7H9N3O4/c1-2-14-7(11)5-9-4-6(3-8-9)10(12)13/h3-4H,2,5H2,1H3
InChIKey:
XDEFHGLUBFLYGV-UHFFFAOYSA-N

Cite this record

CBID:36950 http://www.chembase.cn/molecule-36950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(4-nitro-1H-pyrazol-1-yl)acetate
IUPAC Traditional name
ethyl 2-(4-nitropyrazol-1-yl)acetate
Synonyms
Ethyl (4-nitro-1H-pyrazol-1-yl)acetate
CAS Number
39753-81-6
MDL Number
MFCD00297171
PubChem SID
161000257
PubChem CID
668285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
039743 external link Add to cart Please log in.
Data Source Data ID
PubChem 668285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.32177433  LogD (pH = 7.4) 0.32177538 
Log P 0.32177538  Molar Refractivity 57.8884 cm3
Polarizability 17.353378 Å3 Polar Surface Area 89.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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