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401632-42-6 molecular structure
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[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine

ChemBase ID: 16981
Molecular Formular: C8H15N3
Molecular Mass: 153.2248
Monoisotopic Mass: 153.1265975
SMILES and InChIs

SMILES:
c1(c(n[nH]c1C)C)CCNC
Canonical SMILES:
CNCCc1c(C)n[nH]c1C
InChI:
InChI=1S/C8H15N3/c1-6-8(4-5-9-3)7(2)11-10-6/h9H,4-5H2,1-3H3,(H,10,11)
InChIKey:
PEYGUQISYVTMGO-UHFFFAOYSA-N

Cite this record

CBID:16981 http://www.chembase.cn/molecule-16981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine
IUPAC Traditional name
[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine
Synonyms
2-(3,5-Dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
[2-(3,5-Dimethyl-1H-pyrazol-4-yl)-ethyl]-methyl-amine
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
CAS Number
401632-42-6
MDL Number
MFCD03043479
PubChem SID
160980288
PubChem CID
645354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 645354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.281504  H Acceptors
H Donor LogD (pH = 5.5) -2.7617517 
LogD (pH = 7.4) -2.0117946  Log P 0.45537132 
Molar Refractivity 47.4896 cm3 Polarizability 17.630983 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C8H15N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00097 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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