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

Systemtic Name: [4-[bis(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methyl]phenyl] 4-bromanylbenzoate Openeye Name: [4-[bis(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl]phenyl] 4-bromobenzoate CAS Name: 4-bromobenzoic acid [4-[bis(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)methyl]phenyl] ester IUPAC Name: [4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]phenyl] 4-bromobenzoate Traditional Name: 4-bromobenzoic acid [4-[bis(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)methyl]phenyl] ester Formula: C36H31BrN4O4 MolecularWeight: 663.55974

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)Br)C5=C(N(N(C5=O)C6=CC=CC=C6)C)C

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)Br)C5=C(N(N(C5=O)C6=CC=CC=C6)C)C

InChI

InChI=1S/C36H31BrN4O4/c1-23-31(34(42)40(38(23)3)28-11-7-5-8-12-28)33(32-24(2)39(4)41(35(32)43)29-13-9-6-10-14-29)25-17-21-30(22-18-25)45-36(44)26-15-19-27(37)20-16-26/h5-22,33H,1-4H3