4-[[[4-[(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)methyl]phenyl]carbonylamino]methyl]benzoic acid

Systemtic Name: 4-[[[4-[(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)methyl]phenyl]carbonylamino]methyl]benzoic acid Openeye Name: 4-[[[4-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]benzoyl]amino]methyl]benzoic acid CAS Name: 4-[[[[4-[(4-bromo-3,5-dimethyl-1-pyrazolyl)methyl]phenyl]-oxomethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]benzoic acid Traditional Name: 4-[[[4-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]benzoyl]amino]methyl]benzoic acid Formula: C21H20BrN3O3 MolecularWeight: 442.3058

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)NCC3=CC=C(C=C3)C(=O)O)C)Br

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)NCC3=CC=C(C=C3)C(=O)O)C)Br

InChI

InChI=1S/C21H20BrN3O3/c1-13-19(22)14(2)25(24-13)12-16-5-7-17(8-6-16)20(26)23-11-15-3-9-18(10-4-15)21(27)28/h3-10H,11-12H2,1-2H3,(H,23,26)(H,27,28)