(4E)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-pyrazol-3-one

Systemtic Name: (4E)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-pyrazol-3-one Openeye Name: (4E)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylene]-2-phenyl-pyrazol-3-one CAS Name: (4E)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-3-pyrazolone IUPAC Name: (4E)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenylpyrazol-3-one Traditional Name: (4E)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylene]-2-phenyl-2-pyrazolin-3-one Formula: C18H13N3O5 MolecularWeight: 351.31292

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1=CC2=CC3=C(C=C2[N+](=O)[O-])OCO3)C4=CC=CC=C4

Isomeric SMILES

CC\1=NN(C(=O)/C1=C/C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C4=CC=CC=C4

InChI

InChI=1S/C18H13N3O5/c1-11-14(18(22)20(19-11)13-5-3-2-4-6-13)7-12-8-16-17(26-10-25-16)9-15(12)21(23)24/h2-9H,10H2,1H3/b14-7+