4WJ

4-(4-bromo-1H-pyrazol-1-yl)piperidinium

Created:2015-06-16
Last modified:  2015-08-12

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Chemical Details

Formal Charge1
Atom Count25
Chiral Atom Count0
Bond Count26
Aromatic Bond Count5
2D diagram of 4WJ

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Chemical Component Summary

Name4-(4-bromo-1H-pyrazol-1-yl)piperidinium
Systematic Name (OpenEye OEToolkits)4-(4-bromanylpyrazol-1-yl)piperidin-1-ium
FormulaC8 H13 Br N3
Molecular Weight231.113
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(cnn(c1)C2CC[NH2+]CC2)Br
SMILESCACTVS3.385Brc1cnn(c1)C2CC[NH2+]CC2
SMILESOpenEye OEToolkits1.9.2c1c(cn(n1)C2CC[NH2+]CC2)Br
Canonical SMILESCACTVS3.385 Brc1cnn(c1)C2CC[NH2+]CC2
Canonical SMILESOpenEye OEToolkits1.9.2 c1c(cn(n1)C2CC[NH2+]CC2)Br
InChIInChI1.03 InChI=1S/C8H12BrN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2/p+1
InChIKeyInChI1.03 CUYMHWHMYSOTHL-UHFFFAOYSA-O

Related Resource References

Resource NameReference
PubChem 52191620