1-butyl-3-methyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione

Systemtic Name: 1-butyl-3-methyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione Openeye Name: 1-butyl-3-methyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione CAS Name: 1-butyl-3-methyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]-4-pyrazolyl]-7H-purine-2,6-dione IUPAC Name: 1-butyl-3-methyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione Traditional Name: 1-butyl-3-methyl-8-[1-[3-(trifluoromethyl)benzyl]pyrazol-4-yl]-7H-purine-2,6-quinone Formula: C21H21F3N6O2 MolecularWeight: 446.42565

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C2=C(N=C(N2)C3=CN(N=C3)CC4=CC(=CC=C4)C(F)(F)F)N(C1=O)C

Isomeric SMILES

CCCCN1C(=O)C2=C(N=C(N2)C3=CN(N=C3)CC4=CC(=CC=C4)C(F)(F)F)N(C1=O)C

InChI

InChI=1S/C21H21F3N6O2/c1-3-4-8-30-19(31)16-18(28(2)20(30)32)27-17(26-16)14-10-25-29(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)