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880361-70-6 molecular structure
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N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

ChemBase ID: 18343
Molecular Formular: C10H17N3
Molecular Mass: 179.26208
Monoisotopic Mass: 179.14224756
SMILES and InChIs

SMILES:
c1(c(n(nc1C)C)C)CNC1CC1
Canonical SMILES:
Cc1nn(c(c1CNC1CC1)C)C
InChI:
InChI=1S/C10H17N3/c1-7-10(6-11-9-4-5-9)8(2)13(3)12-7/h9,11H,4-6H2,1-3H3
InChIKey:
GYYTUCAIROQKGJ-UHFFFAOYSA-N

Cite this record

CBID:18343 http://www.chembase.cn/molecule-18343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
IUPAC Traditional name
N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
Synonyms
Cyclopropyl-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-amine
N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
CAS Number
880361-70-6
MDL Number
MFCD05864528
PubChem SID
160981650
PubChem CID
6484256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6484256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2576942  LogD (pH = 7.4) -0.7501673 
Log P 0.75595075  Molar Refractivity 65.1618 cm3
Polarizability 20.580223 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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