(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1-isobutyl-3,5-dimethyl-pyrazol-4-yl)propanoate CAS Name: 3-[3,5-dimethyl-1-(2-methylpropyl)-4-pyrazolyl]propanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate Traditional Name: 3-(1-isobutyl-3,5-dimethyl-pyrazol-4-yl)propionic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H27N3O6 MolecularWeight: 417.45558

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC(C)C)C)CCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC1=C(C(=NN1CC(C)C)C)CCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C21H27N3O6/c1-13(2)9-23-15(4)19(14(3)22-23)5-6-20(25)29-11-17-8-18(24(26)27)7-16-10-28-12-30-21(16)17/h7-8,13H,5-6,9-12H2,1-4H3