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514

Summary
Name:(3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C]PYRAZOL-5-IUM
Formula:C14 H11 N4 O2
Formal charge:1
Formula weight:267.263 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3E)-5-acetyl-3-[(phenylcarbonyl)imino]-3,6-dihydropyrrolo[3,4-c]pyrazol-5-ium
OpenEye OEToolkits1.5.0(NE)-N-(5-ethanoyl-6H-pyrrolo[4,3-d]pyrazol-5-ium-3-ylidene)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C([N+]3=CC=2C(=N/C(=O)c1ccccc1)\N=NC=2C3)C
InChIInChI1.03InChI=1S/C14H11N4O2/c1-9(19)18-7-11-12(8-18)16-17-13(11)15-14(20)10-5-3-2-4-6-10/h2-7H,8H2,1H3/q+1/b15-13+
InChIKeyInChI1.03SWJVFMCHEFMLDD-FYWRMAATSA-N
SMILES_CANONICALCACTVS3.385CC(=O)[N+]1=CC2=C(C1)N=NC2=NC(=O)c3ccccc3
SMILESCACTVS3.385CC(=O)[N+]1=CC2=C(C1)N=NC2=NC(=O)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.5CC(=O)[N+]1=CC\2=C(C1)N=N/C2=N/C(=O)c3ccccc3
SMILESOpenEye OEToolkits1.7.5CC(=O)[N+]1=CC2=C(C1)N=NC2=NC(=O)c3ccccc3

218853

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