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MFCD06804126 molecular structure
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methyl[2-(trimethyl-1H-pyrazol-4-yl)ethyl]amine

ChemBase ID: 35395
Molecular Formular: C9H17N3
Molecular Mass: 167.25138
Monoisotopic Mass: 167.14224756
SMILES and InChIs

SMILES:
n1n(c(c(c1C)CCNC)C)C
Canonical SMILES:
CNCCc1c(C)nn(c1C)C
InChI:
InChI=1S/C9H17N3/c1-7-9(5-6-10-3)8(2)12(4)11-7/h10H,5-6H2,1-4H3
InChIKey:
UWAUQJYALKHJGH-UHFFFAOYSA-N

Cite this record

CBID:35395 http://www.chembase.cn/molecule-35395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[2-(trimethyl-1H-pyrazol-4-yl)ethyl]amine
IUPAC Traditional name
methyl[2-(trimethylpyrazol-4-yl)ethyl]amine
Synonyms
N-methyl-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanamine
N-Methyl-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)-ethyl]amine
MDL Number
MFCD06804126
PubChem SID
160998702
PubChem CID
16394826

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16394826 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6371005  LogD (pH = 7.4) -1.8797837 
Log P 0.5790474  Molar Refractivity 62.7056 cm3
Polarizability 19.392672 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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