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

Systemtic Name: [4-[bis(5-methyl-3-oxidanyl-2-phenyl-3,4-dihydropyrazol-4-yl)methyl]phenyl] 2-bromanylbenzoate Openeye Name: [4-[bis(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)methyl]phenyl] 2-bromobenzoate CAS Name: 2-bromobenzoic acid [4-[bis(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)methyl]phenyl] ester IUPAC Name: [4-[bis(3-hydroxy-5-methyl-2-phenyl-3,4-dihydropyrazol-4-yl)methyl]phenyl] 2-bromobenzoate Traditional Name: 2-bromobenzoic acid [4-[bis(5-hydroxy-3-methyl-1-phenyl-2-pyrazolin-4-yl)methyl]phenyl] ester Formula: C34H31BrN4O4 MolecularWeight: 639.53834

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(C1C(C2C(N(N=C2C)C3=CC=CC=C3)O)C4=CC=C(C=C4)OC(=O)C5=CC=CC=C5Br)O)C6=CC=CC=C6

Isomeric SMILES

CC1=NN(C(C1C(C2C(N(N=C2C)C3=CC=CC=C3)O)C4=CC=C(C=C4)OC(=O)C5=CC=CC=C5Br)O)C6=CC=CC=C6

InChI

InChI=1S/C34H31BrN4O4/c1-21-29(32(40)38(36-21)24-11-5-3-6-12-24)31(30-22(2)37-39(33(30)41)25-13-7-4-8-14-25)23-17-19-26(20-18-23)43-34(42)27-15-9-10-16-28(27)35/h3-20,29-33,40-41H,1-2H3