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MFCD00459736 molecular structure
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4-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazole

ChemBase ID: 91400
Molecular Formular: C8H14N2O
Molecular Mass: 154.20956
Monoisotopic Mass: 154.11061308
SMILES and InChIs

SMILES:
[nH]1nc(C)c(c1C)CCOC
Canonical SMILES:
COCCc1c(C)n[nH]c1C
InChI:
InChI=1S/C8H14N2O/c1-6-8(4-5-11-3)7(2)10-9-6/h4-5H2,1-3H3,(H,9,10)
InChIKey:
HKXRIKCCQBEKDA-UHFFFAOYSA-N

Cite this record

CBID:91400 http://www.chembase.cn/molecule-91400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazole
IUPAC Traditional name
4-(2-methoxyethyl)-3,5-dimethyl-2H-pyrazole
Synonyms
3,5-Dimethyl-4-(2-methoxyethyl)-1H-pyrazole
MDL Number
MFCD00459736
PubChem SID
162078099
PubChem CID
3253096

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 3253096 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.156057  H Acceptors
H Donor LogD (pH = 5.5) 0.7692062 
LogD (pH = 7.4) 0.77275383  Log P 0.77279925 
Molar Refractivity 45.8087 cm3 Polarizability 16.799408 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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