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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylate CAS Name: 5-chloro-3-methyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate Traditional Name: 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H18ClN3O6 MolecularWeight: 443.83712

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)Cl)CC4=CC=CC=C4

Isomeric SMILES

CC1=NN(C(=C1C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)Cl)CC4=CC=CC=C4

InChI

InChI=1S/C21H18ClN3O6/c1-13-18(20(22)24(23-13)9-14-5-3-2-4-6-14)21(26)30-11-16-8-17(25(27)28)7-15-10-29-12-31-19(15)16/h2-8H,9-12H2,1H3