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1007517-99-8 molecular structure
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[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amine

ChemBase ID: 19293
Molecular Formular: C9H17N3
Molecular Mass: 167.25138
Monoisotopic Mass: 167.14224756
SMILES and InChIs

SMILES:
n1n(c(cc1C)C)CCCNC
Canonical SMILES:
CNCCCn1nc(cc1C)C
InChI:
InChI=1S/C9H17N3/c1-8-7-9(2)12(11-8)6-4-5-10-3/h7,10H,4-6H2,1-3H3
InChIKey:
YXVLUSBODIHODU-UHFFFAOYSA-N

Cite this record

CBID:19293 http://www.chembase.cn/molecule-19293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amine
IUPAC Traditional name
[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amine
Synonyms
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-methylpropan-1-amine
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylpropan-1-amine
[3-(3,5-Dimethyl-pyrazol-1-yl)-propyl]-methyl-amine
CAS Number
1007517-99-8
MDL Number
MFCD08687688
PubChem SID
160982600
PubChem CID
23006131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23006131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8074858  LogD (pH = 7.4) -2.3610053 
Log P 0.42759368  Molar Refractivity 62.2924 cm3
Polarizability 19.472399 Å3 Polar Surface Area 29.85 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)
C9H17N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00481 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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