(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate CAS Name: 4-(3,5-dimethyl-1-pyrazolyl)benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate Traditional Name: 4-(3,5-dimethylpyrazol-1-yl)benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H19N3O6 MolecularWeight: 409.39206

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1C2=CC=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C

Isomeric SMILES

CC1=CC(=NN1C2=CC=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C

InChI

InChI=1S/C21H19N3O6/c1-13-7-14(2)23(22-13)18-5-3-15(4-6-18)21(25)29-11-17-9-19(24(26)27)8-16-10-28-12-30-20(16)17/h3-9H,10-12H2,1-2H3