(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-chloranyl-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-chloranyl-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-chloro-3-methyl-1-(p-tolylmethyl)pyrazole-4-carboxylate CAS Name: 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-4-pyrazolecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate Traditional Name: 5-chloro-3-methyl-1-(4-methylbenzyl)pyrazole-4-carboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C22H20ClN3O6 MolecularWeight: 457.8637

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)Cl

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)Cl

InChI

InChI=1S/C22H20ClN3O6/c1-13-3-5-15(6-4-13)9-25-21(23)19(14(2)24-25)22(27)31-11-17-8-18(26(28)29)7-16-10-30-12-32-20(16)17/h3-8H,9-12H2,1-2H3