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1171717-09-1 molecular structure
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4-bromo-3,5-dimethyl-1-(3-methylbutyl)-1H-pyrazole

ChemBase ID: 34898
Molecular Formular: C10H17BrN2
Molecular Mass: 245.15938
Monoisotopic Mass: 244.05751055
SMILES and InChIs

SMILES:
n1(nc(c(c1C)Br)C)CCC(C)C
Canonical SMILES:
CC(CCn1nc(c(c1C)Br)C)C
InChI:
InChI=1S/C10H17BrN2/c1-7(2)5-6-13-9(4)10(11)8(3)12-13/h7H,5-6H2,1-4H3
InChIKey:
ZDVUWUPSJNIEAF-UHFFFAOYSA-N

Cite this record

CBID:34898 http://www.chembase.cn/molecule-34898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3,5-dimethyl-1-(3-methylbutyl)-1H-pyrazole
IUPAC Traditional name
4-bromo-3,5-dimethyl-1-(3-methylbutyl)pyrazole
Synonyms
4-Bromo-3,5-dimethyl-1-(3-methylbutyl)-1H-pyrazole
CAS Number
1171717-09-1
MDL Number
MFCD12027153
PubChem SID
160998205
PubChem CID
25219563

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219563 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.110917  LogD (pH = 7.4) 3.1116982 
Log P 3.1117082  Molar Refractivity 70.7476 cm3
Polarizability 22.56599 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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