[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 1,3-diphenylpyrazole-4-carboxylate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 1,3-diphenylpyrazole-4-carboxylate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 1,3-diphenylpyrazole-4-carboxylate CAS Name: 1,3-diphenyl-4-pyrazolecarboxylic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate Traditional Name: 1,3-diphenylpyrazole-4-carboxylic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C27H25N3O3 MolecularWeight: 439.5057

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C27H25N3O3/c1-4-15-29-19(2)16-23(20(29)3)25(31)18-33-27(32)24-17-30(22-13-9-6-10-14-22)28-26(24)21-11-7-5-8-12-21/h4-14,16-17H,1,15,18H2,2-3H3