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162103492 molecular structure
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3-bromo-1-methyl-1H-pyrazol-5-amine

ChemBase ID: 70334
Molecular Formular: C4H6BrN3
Molecular Mass: 176.01454
Monoisotopic Mass: 174.97450921
SMILES and InChIs

SMILES:
n1(nc(cc1N)Br)C
Canonical SMILES:
Brc1nn(c(c1)N)C
InChI:
InChI=1S/C4H6BrN3/c1-8-4(6)2-3(5)7-8/h2H,6H2,1H3
InChIKey:
VQKWFRBFTUZSDB-UHFFFAOYSA-N

Cite this record

CBID:70334 http://www.chembase.cn/molecule-70334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1-methyl-1H-pyrazol-5-amine
IUPAC Traditional name
5-bromo-2-methylpyrazol-3-amine
Synonyms
5-Amino-3-bromo-1-methylpyrazole
PubChem SID
162103492
PubChem CID
56965752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
075867 external link Add to cart Please log in.
Data Source Data ID
PubChem 56965752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.63561684  LogD (pH = 7.4) 0.635744 
Log P 0.6357456  Molar Refractivity 47.3801 cm3
Polarizability 13.095489 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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