(4-acetamidophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazole-4-carboxylate

Systemtic Name: (4-acetamidophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazole-4-carboxylate Openeye Name: (4-acetamidophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazole-4-carboxylate CAS Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-4-pyrazolecarboxylic acid (4-acetamidophenyl) ester IUPAC Name: (4-acetamidophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate Traditional Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazole-4-carboxylic acid (4-acetamidophenyl) ester Formula: C22H21N3O5 MolecularWeight: 407.41924

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C

InChI

InChI=1S/C22H21N3O5/c1-14(26)23-16-5-7-17(8-6-16)30-22(27)18-13-25(2)24-21(18)15-4-9-19-20(12-15)29-11-3-10-28-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,26)