[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate CAS Name: 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate Traditional Name: 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C21H18BrN3O5 MolecularWeight: 472.28872

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)C3=CC(=NN3)C4=CC=C(C=C4)Br)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)C3=CC(=NN3)C4=CC=C(C=C4)Br)OC1

InChI

InChI=1S/C21H18BrN3O5/c22-14-4-2-13(3-5-14)16-11-17(25-24-16)21(27)30-12-20(26)23-15-6-7-18-19(10-15)29-9-1-8-28-18/h2-7,10-11H,1,8-9,12H2,(H,23,26)(H,24,25)