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35100-92-6 molecular structure
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1,5-dimethyl-1H-pyrazol-3-amine

ChemBase ID: 17843
Molecular Formular: C5H9N3
Molecular Mass: 111.14506
Monoisotopic Mass: 111.0796473
SMILES and InChIs

SMILES:
c1(n(nc(c1)N)C)C
Canonical SMILES:
Nc1nn(c(c1)C)C
InChI:
InChI=1S/C5H9N3/c1-4-3-5(6)7-8(4)2/h3H,1-2H3,(H2,6,7)
InChIKey:
YGRLFMMSIGPOOI-UHFFFAOYSA-N

Cite this record

CBID:17843 http://www.chembase.cn/molecule-17843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl-1H-pyrazol-3-amine
IUPAC Traditional name
1,5-dimethylpyrazol-3-amine
Synonyms
1,5-Dimethyl-1H-pyrazol-3-ylamine
1,5-dimethyl-1H-pyrazol-3-amine
CAS Number
35100-92-6
MDL Number
MFCD04970041
PubChem SID
160981150
PubChem CID
7017747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7017747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3460985  LogD (pH = 7.4) 0.36593986 
Log P 0.36619878  Molar Refractivity 45.125 cm3
Polarizability 11.793109 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)
Melting Point
49 - 51°C expand Show data source
Hydrophobicity(logP)
-0.259 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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