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1006333-36-3 molecular structure
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(1-propyl-1H-pyrazol-4-yl)methanamine

ChemBase ID: 57556
Molecular Formular: C7H13N3
Molecular Mass: 139.19822
Monoisotopic Mass: 139.11094743
SMILES and InChIs

SMILES:
n1(ncc(c1)CN)CCC
Canonical SMILES:
CCCn1ncc(c1)CN
InChI:
InChI=1S/C7H13N3/c1-2-3-10-6-7(4-8)5-9-10/h5-6H,2-4,8H2,1H3
InChIKey:
VEDJQINYVJOHTP-UHFFFAOYSA-N

Cite this record

CBID:57556 http://www.chembase.cn/molecule-57556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-propyl-1H-pyrazol-4-yl)methanamine
IUPAC Traditional name
(1-propylpyrazol-4-yl)methanamine
Synonyms
[(1-Propyl-1H-pyrazol-4-yl)methyl]amine
1-(1-propyl-1H-pyrazol-4-yl)methanamine
CAS Number
1006333-36-3
MDL Number
MFCD04970262
PubChem SID
162062319
PubChem CID
19576763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19576763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.520309  LogD (pH = 7.4) -1.2715735 
Log P 0.40620467  Molar Refractivity 52.7074 cm3
Polarizability 15.942439 Å3 Polar Surface Area 43.84 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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