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56079-16-4 molecular structure
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ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate

ChemBase ID: 90466
Molecular Formular: C9H14N2O2
Molecular Mass: 182.21966
Monoisotopic Mass: 182.1055277
SMILES and InChIs

SMILES:
n1c(C)c(c(n1C)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(C)nn(c1C)C
InChI:
InChI=1S/C9H14N2O2/c1-5-13-9(12)8-6(2)10-11(4)7(8)3/h5H2,1-4H3
InChIKey:
FNZSSAPYUITUIX-UHFFFAOYSA-N

Cite this record

CBID:90466 http://www.chembase.cn/molecule-90466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate
IUPAC Traditional name
ethyl 1,3,5-trimethylpyrazole-4-carboxylate
Synonyms
4-(Ethoxycarbonyl)-1,3,5-trimethyl-1H-pyrazole
Ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate
CAS Number
56079-16-4
PubChem SID
162077272
PubChem CID
4421459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4421459 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0919898  LogD (pH = 7.4) 1.092318 
Log P 1.0923222  Molar Refractivity 61.4765 cm3
Polarizability 18.719744 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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