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304693-70-7 molecular structure
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1-(2-methoxyethyl)-1H-pyrazole-4-carbaldehyde

ChemBase ID: 57558
Molecular Formular: C7H10N2O2
Molecular Mass: 154.1665
Monoisotopic Mass: 154.07422757
SMILES and InChIs

SMILES:
n1n(cc(c1)C=O)CCOC
Canonical SMILES:
COCCn1cc(cn1)C=O
InChI:
InChI=1S/C7H10N2O2/c1-11-3-2-9-5-7(6-10)4-8-9/h4-6H,2-3H2,1H3
InChIKey:
OZCYWOQGSFDUNP-UHFFFAOYSA-N

Cite this record

CBID:57558 http://www.chembase.cn/molecule-57558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyethyl)-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-(2-methoxyethyl)pyrazole-4-carbaldehyde
Synonyms
1-(2-Methoxyethyl)-1H-pyrazole-4-carbaldehyde
CAS Number
304693-70-7
MDL Number
MFCD13248693
PubChem SID
162062321
PubChem CID
23033398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 23033398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.06661299  LogD (pH = 7.4) 0.066632465 
Log P 0.06663271  Molar Refractivity 52.5889 cm3
Polarizability 15.216787 Å3 Polar Surface Area 44.12 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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