[4-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-bromanylbenzoate

Systemtic Name: [4-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-bromanylbenzoate Openeye Name: [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-bromobenzoate CAS Name: 2-bromobenzoic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] ester IUPAC Name: [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-bromobenzoate Traditional Name: 2-bromobenzoic acid [4-[bis(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]phenyl] ester Formula: C22H19BrN4O4 MolecularWeight: 483.31466

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)NN1)C(C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3Br)C4=C(NNC4=O)C

Isomeric SMILES

CC1=C(C(=O)NN1)C(C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3Br)C4=C(NNC4=O)C

InChI

InChI=1S/C22H19BrN4O4/c1-11-17(20(28)26-24-11)19(18-12(2)25-27-21(18)29)13-7-9-14(10-8-13)31-22(30)15-5-3-4-6-16(15)23/h3-10,19H,1-2H3,(H2,24,26,28)(H2,25,27,29)