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433922-57-7 molecular structure
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5-bromo-2-(1H-pyrazol-1-yl)pyridine

ChemBase ID: 75551
Molecular Formular: C8H6BrN3
Molecular Mass: 224.05734
Monoisotopic Mass: 222.97450921
SMILES and InChIs

SMILES:
n1cccn1c1ncc(cc1)Br
Canonical SMILES:
Brc1ccc(nc1)n1cccn1
InChI:
InChI=1S/C8H6BrN3/c9-7-2-3-8(10-6-7)12-5-1-4-11-12/h1-6H
InChIKey:
AAZVSSMAJOIOOI-UHFFFAOYSA-N

Cite this record

CBID:75551 http://www.chembase.cn/molecule-75551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(1H-pyrazol-1-yl)pyridine
IUPAC Traditional name
5-bromo-2-(pyrazol-1-yl)pyridine
Synonyms
1-(5-Bromopyridin-2-yl)-1H-pyrazole
5-Bromo-2-(1H-pyrazol-1-yl)pyridine 98%
CAS Number
433922-57-7
MDL Number
MFCD09801024
PubChem SID
162040469
PubChem CID
22631144

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11525 external link Add to cart Please log in.
Data Source Data ID
PubChem 22631144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2045631  LogD (pH = 7.4) 2.2046015 
Log P 2.204602  Molar Refractivity 50.1991 cm3
Polarizability 18.684845 Å3 Polar Surface Area 30.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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