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162103923 molecular structure
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methyl 5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-carboxylate

ChemBase ID: 71737
Molecular Formular: C10H9N3O5
Molecular Mass: 251.19556
Monoisotopic Mass: 251.0542204
SMILES and InChIs

SMILES:
o1c(ccc1C(=O)OC)Cn1ncc(c1)[N+](=O)[O-]
Canonical SMILES:
COC(=O)c1ccc(o1)Cn1ncc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C10H9N3O5/c1-17-10(14)9-3-2-8(18-9)6-12-5-7(4-11-12)13(15)16/h2-5H,6H2,1H3
InChIKey:
OCXGWRMIILNDHU-UHFFFAOYSA-N

Cite this record

CBID:71737 http://www.chembase.cn/molecule-71737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-carboxylate
IUPAC Traditional name
methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate
Synonyms
Methyl 5-[(4-nitro-1H-pyrazol-1-yl)methyl]-2-furoate
PubChem SID
162103923
PubChem CID
3157344

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3157344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0492867  LogD (pH = 7.4) 1.0492879 
Log P 1.0492879  Molar Refractivity 71.1924 cm3
Polarizability 21.903545 Å3 Polar Surface Area 103.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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