3-bromanyl-7-(3,4-dimethoxyphenyl)-2-phenyl-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

Systemtic Name: 3-bromanyl-7-(3,4-dimethoxyphenyl)-2-phenyl-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid Openeye Name: 3-bromo-7-(3,4-dimethoxyphenyl)-2-phenyl-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid CAS Name: 3-bromo-7-(3,4-dimethoxyphenyl)-2-phenyl-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid IUPAC Name: 3-bromo-7-(3,4-dimethoxyphenyl)-2-phenyl-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid Traditional Name: 3-bromo-7-(3,4-dimethoxyphenyl)-2-phenyl-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid Formula: C21H22BrN3O4 MolecularWeight: 460.32108

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2CC(NC3N2NC(=C3Br)C4=CC=CC=C4)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2CC(NC3N2NC(=C3Br)C4=CC=CC=C4)C(=O)O)OC

InChI

InChI=1S/C21H22BrN3O4/c1-28-16-9-8-13(10-17(16)29-2)15-11-14(21(26)27)23-20-18(22)19(24-25(15)20)12-6-4-3-5-7-12/h3-10,14-15,20,23-24H,11H2,1-2H3,(H,26,27)