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933778-29-1 molecular structure
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1-ethyl-5-methyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 24976
Molecular Formular: C7H10N2O
Molecular Mass: 138.1671
Monoisotopic Mass: 138.07931295
SMILES and InChIs

SMILES:
n1n(c(c(c1)C=O)C)CC
Canonical SMILES:
Cc1c(C=O)cnn1CC
InChI:
InChI=1S/C7H10N2O/c1-3-9-6(2)7(5-10)4-8-9/h4-5H,3H2,1-2H3
InChIKey:
BVTRLDWWMDFELV-UHFFFAOYSA-N

Cite this record

CBID:24976 http://www.chembase.cn/molecule-24976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-5-methyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-ethyl-5-methylpyrazole-4-carbaldehyde
Synonyms
1-Ethyl-5-methyl-1H-pyrazole-4-carbaldehyde
CAS Number
933778-29-1
MDL Number
MFCD02056531
PubChem SID
160988283
PubChem CID
573204

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.66990834  LogD (pH = 7.4) 0.66997665 
Log P 0.6699775  Molar Refractivity 51.4437 cm3
Polarizability 14.412391 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.795 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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