[2-[(4-bromanyl-3-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate

Systemtic Name: [2-[(4-bromanyl-3-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate Openeye Name: [2-(4-bromo-3-methyl-anilino)-2-oxo-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate CAS Name: 3-(1-phenyl-4-pyrazolyl)propanoic acid [2-(4-bromo-3-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate Traditional Name: 3-(1-phenylpyrazol-4-yl)propionic acid [2-(4-bromo-3-methyl-anilino)-2-keto-ethyl] ester Formula: C21H20BrN3O3 MolecularWeight: 442.3058

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC(=O)COC(=O)CCC2=CN(N=C2)C3=CC=CC=C3)Br

Isomeric SMILES

CC1=C(C=CC(=C1)NC(=O)COC(=O)CCC2=CN(N=C2)C3=CC=CC=C3)Br

InChI

InChI=1S/C21H20BrN3O3/c1-15-11-17(8-9-19(15)22)24-20(26)14-28-21(27)10-7-16-12-23-25(13-16)18-5-3-2-4-6-18/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,24,26)