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736073-76-0 molecular structure
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4-bromo-3-ethyl-5-methyl-1H-pyrazole

ChemBase ID: 59268
Molecular Formular: C6H9BrN2
Molecular Mass: 189.05306
Monoisotopic Mass: 187.9949103
SMILES and InChIs

SMILES:
n1[nH]c(c(c1CC)Br)C
Canonical SMILES:
CCc1n[nH]c(c1Br)C
InChI:
InChI=1S/C6H9BrN2/c1-3-5-6(7)4(2)8-9-5/h3H2,1-2H3,(H,8,9)
InChIKey:
YBYVROBZHKIUCI-UHFFFAOYSA-N

Cite this record

CBID:59268 http://www.chembase.cn/molecule-59268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-ethyl-5-methyl-1H-pyrazole
IUPAC Traditional name
4-bromo-3-ethyl-5-methyl-1H-pyrazole
Synonyms
4-Bromo-3-ethyl-5-methyl-1H-pyrazole
CAS Number
736073-76-0
MDL Number
MFCD17078878
PubChem SID
162064031
PubChem CID
51000295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51000295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.305395  H Acceptors
H Donor LogD (pH = 5.5) 2.0767405 
LogD (pH = 7.4) 2.0776381  Log P 2.0776498 
Molar Refractivity 41.7363 cm3 Polarizability 15.390341 Å3
Polar Surface Area 28.68 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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