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120841-97-6 molecular structure
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1-ethenyl-5-methyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 16917
Molecular Formular: C7H8N2O
Molecular Mass: 136.15122
Monoisotopic Mass: 136.06366289
SMILES and InChIs

SMILES:
c1(c(n(nc1)C=C)C)C=O
Canonical SMILES:
O=Cc1cnn(c1C)C=C
InChI:
InChI=1S/C7H8N2O/c1-3-9-6(2)7(5-10)4-8-9/h3-5H,1H2,2H3
InChIKey:
IKBOKXLFAZAAKQ-UHFFFAOYSA-N

Cite this record

CBID:16917 http://www.chembase.cn/molecule-16917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethenyl-5-methyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-ethenyl-5-methylpyrazole-4-carbaldehyde
Synonyms
5-Methyl-1-vinyl-1H-pyrazole-4-carbaldehyde
CAS Number
120841-97-6
MDL Number
MFCD03167207
PubChem SID
160980224
PubChem CID
3125292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3125292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8178077  LogD (pH = 7.4) 0.8178435 
Log P 0.8178439  Molar Refractivity 50.3873 cm3
Polarizability 14.318112 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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