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88398-73-6 molecular structure
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methyl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate

ChemBase ID: 86623
Molecular Formular: C8H12N2O2
Molecular Mass: 168.19308
Monoisotopic Mass: 168.08987763
SMILES and InChIs

SMILES:
n1(c(cc(n1)C)C(=O)OC)CC
Canonical SMILES:
COC(=O)c1cc(nn1CC)C
InChI:
InChI=1S/C8H12N2O2/c1-4-10-7(8(11)12-3)5-6(2)9-10/h5H,4H2,1-3H3
InChIKey:
QQCDTXYUOXYOTM-UHFFFAOYSA-N

Cite this record

CBID:86623 http://www.chembase.cn/molecule-86623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
IUPAC Traditional name
methyl 2-ethyl-5-methylpyrazole-3-carboxylate
Synonyms
1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid methyl ester
Methyl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
methyl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CAS Number
88398-73-6
MDL Number
MFCD00173774
PubChem SID
162073739
PubChem CID
22167575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22167575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8127164  LogD (pH = 7.4) 0.8127615 
Log P 0.8127621  Molar Refractivity 56.2043 cm3
Polarizability 16.965712 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
188.6 °F expand Show data source
87 °C expand Show data source
Refractive Index
n20/D 1.485 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Empirical Formula (Hill Notation)
C8H12N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 732680 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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