BBY

5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine

Created:2010-09-29
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count27
Chiral Atom Count0
Bond Count29
Aromatic Bond Count12
2D diagram of BBY

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Chemical Component Summary

Name5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine
Systematic Name (OpenEye OEToolkits)5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-pyrazol-3-amine
FormulaC11 H10 Br N3 O2
Molecular Weight296.12
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1cc(cc2OCOc12)c3cc(nn3C)N
SMILESCACTVS3.370Cn1nc(N)cc1c2cc(Br)c3OCOc3c2
SMILESOpenEye OEToolkits1.7.0Cn1c(cc(n1)N)c2cc3c(c(c2)Br)OCO3
Canonical SMILESCACTVS3.370 Cn1nc(N)cc1c2cc(Br)c3OCOc3c2
Canonical SMILESOpenEye OEToolkits1.7.0 Cn1c(cc(n1)N)c2cc3c(c(c2)Br)OCO3
InChIInChI1.03 InChI=1S/C11H10BrN3O2/c1-15-8(4-10(13)14-15)6-2-7(12)11-9(3-6)16-5-17-11/h2-4H,5H2,1H3,(H2,13,14)
InChIKeyInChI1.03 OZBMCGHXSVNTHG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 50909904