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1171526-62-7 molecular structure
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4-bromo-3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazole

ChemBase ID: 34897
Molecular Formular: C9H15BrN2
Molecular Mass: 231.1328
Monoisotopic Mass: 230.04186049
SMILES and InChIs

SMILES:
n1(nc(c(c1C)Br)C)CC(C)C
Canonical SMILES:
CC(Cn1nc(c(c1C)Br)C)C
InChI:
InChI=1S/C9H15BrN2/c1-6(2)5-12-8(4)9(10)7(3)11-12/h6H,5H2,1-4H3
InChIKey:
QTUJNLSDZPMEJO-UHFFFAOYSA-N

Cite this record

CBID:34897 http://www.chembase.cn/molecule-34897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazole
IUPAC Traditional name
4-bromo-3,5-dimethyl-1-(2-methylpropyl)pyrazole
Synonyms
4-Bromo-1-isobutyl-3,5-dimethyl-1H-pyrazole
CAS Number
1171526-62-7
MDL Number
MFCD12027152
PubChem SID
160998204
PubChem CID
25219562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7443066  LogD (pH = 7.4) 2.7450833 
Log P 2.745093  Molar Refractivity 66.0696 cm3
Polarizability 20.746988 Å3 Polar Surface Area 17.82 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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