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911788-33-5 molecular structure
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1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine

ChemBase ID: 278725
Molecular Formular: C6H11N3
Molecular Mass: 125.17164
Monoisotopic Mass: 125.09529737
SMILES and InChIs

SMILES:
c1(cn(nc1)C)C(N)C
Canonical SMILES:
Cn1ncc(c1)C(N)C
InChI:
InChI=1S/C6H11N3/c1-5(7)6-3-8-9(2)4-6/h3-5H,7H2,1-2H3
InChIKey:
KIPVVJYELYMMQA-UHFFFAOYSA-N

Cite this record

CBID:278725 http://www.chembase.cn/molecule-278725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine
IUPAC Traditional name
1-(1-methylpyrazol-4-yl)ethanamine
Synonyms
1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine
1-(1-methyl-1H-pyrazol-4-yl)ethanamine
CAS Number
911788-33-5
MDL Number
MFCD05864498
PubChem SID
164334635
PubChem CID
23005782

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23005782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.0246854  LogD (pH = 7.4) -1.9537463 
Log P -0.056550667  Molar Refractivity 47.8536 cm3
Polarizability 14.099707 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.482 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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