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1211488-02-6 molecular structure
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3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine

ChemBase ID: 58756
Molecular Formular: C7H13N3
Molecular Mass: 139.19822
Monoisotopic Mass: 139.11094743
SMILES and InChIs

SMILES:
n1(ncc(c1)CCCN)C
Canonical SMILES:
NCCCc1cnn(c1)C
InChI:
InChI=1S/C7H13N3/c1-10-6-7(5-9-10)3-2-4-8/h5-6H,2-4,8H2,1H3
InChIKey:
UFYZSPYVYKTZCA-UHFFFAOYSA-N

Cite this record

CBID:58756 http://www.chembase.cn/molecule-58756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine
IUPAC Traditional name
3-(1-methylpyrazol-4-yl)propan-1-amine
Synonyms
3-(1-methyl-1H-pyrazol-4-yl)-1-propanamine
[3-(1-Methyl-1H-pyrazol-4-yl)propyl]amine
3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine
CAS Number
1211488-02-6
MDL Number
MFCD09913619
PubChem SID
162063519
PubChem CID
47003365

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 47003365 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.7600076  LogD (pH = 7.4) -2.2373934 
Log P 0.26010418  Molar Refractivity 52.7908 cm3
Polarizability 15.867782 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.303 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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