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83467-28-1 molecular structure
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4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole

ChemBase ID: 17614
Molecular Formular: C7H11BrN2
Molecular Mass: 203.07964
Monoisotopic Mass: 202.01056036
SMILES and InChIs

SMILES:
c1(c(n[nH]c1C)C)CCBr
Canonical SMILES:
BrCCc1c(C)n[nH]c1C
InChI:
InChI=1S/C7H11BrN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)
InChIKey:
HGGLMDBNLJUEKA-UHFFFAOYSA-N

Cite this record

CBID:17614 http://www.chembase.cn/molecule-17614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole
IUPAC Traditional name
4-(2-bromoethyl)-3,5-dimethyl-2H-pyrazole
4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole
Synonyms
4-(2-Bromo-ethyl)-3,5-dimethyl-1H-pyrazole
4-(2-Bromoethyl)-3,5-dimethyl-1H-pyrazole
CAS Number
83467-28-1
MDL Number
MFCD00480987
PubChem SID
160980921
PubChem CID
572879

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.314344  H Acceptors
H Donor LogD (pH = 5.5) 1.6660651 
LogD (pH = 7.4) 1.6697131  Log P 1.6697599 
Molar Refractivity 47.092 cm3 Polarizability 17.023598 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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