[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl] 5-bromanylpyridine-3-carboxylate

Systemtic Name: [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl] 5-bromanylpyridine-3-carboxylate Openeye Name: [2-[3-(3,4-dimethoxyphenyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl] 5-bromopyridine-3-carboxylate CAS Name: 5-bromo-3-pyridinecarboxylic acid [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] ester IUPAC Name: [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate Traditional Name: 5-bromonicotinic acid [2-[5-(3,4-dimethoxyphenyl)-3-(2-thienyl)-2-pyrazolin-1-yl]-2-keto-ethyl] ester Formula: C23H20BrN3O5S MolecularWeight: 530.391

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2CC(=NN2C(=O)COC(=O)C3=CC(=CN=C3)Br)C4=CC=CS4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2CC(=NN2C(=O)COC(=O)C3=CC(=CN=C3)Br)C4=CC=CS4)OC

InChI

InChI=1S/C23H20BrN3O5S/c1-30-19-6-5-14(9-20(19)31-2)18-10-17(21-4-3-7-33-21)26-27(18)22(28)13-32-23(29)15-8-16(24)12-25-11-15/h3-9,11-12,18H,10,13H2,1-2H3