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936940-41-9 molecular structure
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1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine

ChemBase ID: 18663
Molecular Formular: C9H17N3
Molecular Mass: 167.25138
Monoisotopic Mass: 167.14224756
SMILES and InChIs

SMILES:
c1(c(nn(c1C)CC)C)C(N)C
Canonical SMILES:
CCn1nc(c(c1C)C(N)C)C
InChI:
InChI=1S/C9H17N3/c1-5-12-8(4)9(6(2)10)7(3)11-12/h6H,5,10H2,1-4H3
InChIKey:
QKZKNPUAVZUVON-UHFFFAOYSA-N

Cite this record

CBID:18663 http://www.chembase.cn/molecule-18663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine
IUPAC Traditional name
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanamine
Synonyms
1-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-ethylamine
1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethanamine
CAS Number
936940-41-9
MDL Number
MFCD06804119
PubChem SID
160981970
PubChem CID
6492780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6492780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3370836  LogD (pH = 7.4) -1.2646755 
Log P 0.6311888  Molar Refractivity 62.3434 cm3
Polarizability 19.468071 Å3 Polar Surface Area 43.84 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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