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1072944-72-9 molecular structure
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4-bromo-1-[4-bromo-3-(trifluoromethyl)benzenesulfonyl]-1H-pyrazole

ChemBase ID: 290571
Molecular Formular: C10H5Br2F3N2O2S
Molecular Mass: 434.0271096
Monoisotopic Mass: 431.83905707
SMILES and InChIs

SMILES:
O=S(=O)(n1ncc(Br)c1)c1ccc(Br)c(C(F)(F)F)c1
Canonical SMILES:
Brc1cnn(c1)S(=O)(=O)c1ccc(c(c1)C(F)(F)F)Br
InChI:
InChI=1S/C10H5Br2F3N2O2S/c11-6-4-16-17(5-6)20(18,19)7-1-2-9(12)8(3-7)10(13,14)15/h1-5H
InChIKey:
IYMVCKIBDVBTCR-UHFFFAOYSA-N

Cite this record

CBID:290571 http://www.chembase.cn/molecule-290571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-[4-bromo-3-(trifluoromethyl)benzenesulfonyl]-1H-pyrazole
IUPAC Traditional name
4-bromo-1-[4-bromo-3-(trifluoromethyl)benzenesulfonyl]pyrazole
Synonyms
4-Bromo-1-((4-bromo-3-(trifluoromethyl)phenyl)sulfonyl)-1H-pyrazole
CAS Number
1072944-72-9
PubChem SID
180676102
PubChem CID
46739004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229687 Please log in.
Data Source Data ID
PubChem 46739004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6221569  LogD (pH = 7.4) 3.6221576 
Log P 3.6221576  Molar Refractivity 73.985 cm3
Polarizability 28.515295 Å3 Polar Surface Area 51.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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