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1007520-32-2 molecular structure
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ethyl[(trimethyl-1H-pyrazol-4-yl)methyl]amine

ChemBase ID: 25069
Molecular Formular: C9H17N3
Molecular Mass: 167.25138
Monoisotopic Mass: 167.14224756
SMILES and InChIs

SMILES:
c1(c(n(nc1C)C)C)CNCC
Canonical SMILES:
CCNCc1c(C)nn(c1C)C
InChI:
InChI=1S/C9H17N3/c1-5-10-6-9-7(2)11-12(4)8(9)3/h10H,5-6H2,1-4H3
InChIKey:
UMXGKHVBQSAEKG-UHFFFAOYSA-N

Cite this record

CBID:25069 http://www.chembase.cn/molecule-25069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl[(trimethyl-1H-pyrazol-4-yl)methyl]amine
IUPAC Traditional name
ethyl[(trimethylpyrazol-4-yl)methyl]amine
Synonyms
N-[(1,3,5-Trimethyl-1H-pyrazol-4-yl)methyl]-ethanamine
N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CAS Number
1007520-32-2
MDL Number
MFCD08691482
PubChem SID
160988376
PubChem CID
23005746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23005746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4718308  LogD (pH = 7.4) -1.1676769 
Log P 0.64719415  Molar Refractivity 62.6992 cm3
Polarizability 19.468567 Å3 Polar Surface Area 29.85 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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