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868755-61-7 molecular structure
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ethyl 1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylate

ChemBase ID: 92955
Molecular Formular: C11H12N2O2S
Molecular Mass: 236.29018
Monoisotopic Mass: 236.06194863
SMILES and InChIs

SMILES:
s1cccc1c1nn(c(c1)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)c1cc(nn1C)c1cccs1
InChI:
InChI=1S/C11H12N2O2S/c1-3-15-11(14)9-7-8(12-13(9)2)10-5-4-6-16-10/h4-7H,3H2,1-2H3
InChIKey:
MUIUODSZPZJMMP-UHFFFAOYSA-N

Cite this record

CBID:92955 http://www.chembase.cn/molecule-92955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylate
IUPAC Traditional name
ethyl 2-methyl-5-(thiophen-2-yl)pyrazole-3-carboxylate
Synonyms
ethyl 1-methyl-3-thien-2-yl-1H-pyrazole-5-carboxylate
Ethyl 1-methyl-3-thien-2-yl-1H-pyrazole-5-carboxylate 97%
CAS Number
868755-61-7
MDL Number
MFCD08060537
PubChem SID
162079653
PubChem CID
7537652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7537652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4916143  LogD (pH = 7.4) 2.4916155 
Log P 2.4916155  Molar Refractivity 73.2669 cm3
Polarizability 24.791168 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
72-73.5°C expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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