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34020-22-9 molecular structure
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ethyl 5-(furan-2-yl)-1H-pyrazole-3-carboxylate

ChemBase ID: 77285
Molecular Formular: C10H10N2O3
Molecular Mass: 206.198
Monoisotopic Mass: 206.06914219
SMILES and InChIs

SMILES:
n1c(cc([nH]1)c1ccco1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1n[nH]c(c1)c1ccco1
InChI:
InChI=1S/C10H10N2O3/c1-2-14-10(13)8-6-7(11-12-8)9-4-3-5-15-9/h3-6H,2H2,1H3,(H,11,12)
InChIKey:
GSVBXAZEQDJUOY-UHFFFAOYSA-N

Cite this record

CBID:77285 http://www.chembase.cn/molecule-77285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-(furan-2-yl)-1H-pyrazole-3-carboxylate
IUPAC Traditional name
ethyl 5-(furan-2-yl)-1H-pyrazole-3-carboxylate
Synonyms
Ethyl 5-(fur-2-yl)-1H-pyrazole-3-carboxylate 97%
CAS Number
34020-22-9
MDL Number
MFCD06797478
PubChem SID
162042158
PubChem CID
7127811

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 7127811 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.196207  H Acceptors
H Donor LogD (pH = 5.5) 1.4501863 
LogD (pH = 7.4) 1.3883195  Log P 1.4510382 
Molar Refractivity 53.5519 cm3 Polarizability 21.24195 Å3
Polar Surface Area 68.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
137-138°C expand Show data source
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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