methyl 1-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]-5-(4-methylphenyl)pyrazole-3-carboxylate

Systemtic Name: methyl 1-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]-5-(4-methylphenyl)pyrazole-3-carboxylate Openeye Name: methyl 1-(1,3-dimethyl-2,6-dioxo-7-phenethyl-purin-8-yl)-5-(p-tolyl)pyrazole-3-carboxylate CAS Name: 1-(1,3-dimethyl-2,6-dioxo-7-phenethyl-8-purinyl)-5-(4-methylphenyl)-3-pyrazolecarboxylic acid methyl ester IUPAC Name: methyl 1-(1,3-dimethyl-2,6-dioxo-7-phenethylpurin-8-yl)-5-(4-methylphenyl)pyrazole-3-carboxylate Traditional Name: 1-(2,6-diketo-1,3-dimethyl-7-phenethyl-purin-8-yl)-5-(p-tolyl)pyrazole-3-carboxylic acid methyl ester Formula: C27H26N6O4 MolecularWeight: 498.53314

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CC(=NN2C3=NC4=C(N3CCC5=CC=CC=C5)C(=O)N(C(=O)N4C)C)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)C2=CC(=NN2C3=NC4=C(N3CCC5=CC=CC=C5)C(=O)N(C(=O)N4C)C)C(=O)OC

InChI

InChI=1S/C27H26N6O4/c1-17-10-12-19(13-11-17)21-16-20(25(35)37-4)29-33(21)26-28-23-22(24(34)31(3)27(36)30(23)2)32(26)15-14-18-8-6-5-7-9-18/h5-13,16H,14-15H2,1-4H3