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119741-57-0 molecular structure
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ethyl 5-cyano-1H-pyrazole-4-carboxylate

ChemBase ID: 244574
Molecular Formular: C7H7N3O2
Molecular Mass: 165.14938
Monoisotopic Mass: 165.05382648
SMILES and InChIs

SMILES:
c1(c([nH]nc1)C#N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cn[nH]c1C#N
InChI:
InChI=1S/C7H7N3O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2H2,1H3,(H,9,10)
InChIKey:
YIFOMNFBIJFEFH-UHFFFAOYSA-N

Cite this record

CBID:244574 http://www.chembase.cn/molecule-244574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-cyano-1H-pyrazole-4-carboxylate
IUPAC Traditional name
ethyl 3-cyano-2H-pyrazole-4-carboxylate
Synonyms
ethyl 5-cyano-1H-pyrazole-4-carboxylate
CAS Number
119741-57-0
MDL Number
MFCD16620059
PubChem SID
164300484
PubChem CID
14268523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14268523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.2107635  H Acceptors
H Donor LogD (pH = 5.5) 0.33863348 
LogD (pH = 7.4) -0.66339403  Log P 0.41381204 
Molar Refractivity 42.1184 cm3 Polarizability 15.333566 Å3
Polar Surface Area 78.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.835 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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