4-[[(2S)-3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)-2-methyl-propanoyl]amino]benzoate

Systemtic Name: 4-[[(2S)-3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)-2-methyl-propanoyl]amino]benzoate Openeye Name: 4-[[(2S)-3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-2-methyl-propanoyl]amino]benzoate CAS Name: 4-[[(2S)-3-(4-bromo-3,5-dimethyl-1-pyrazolyl)-2-methyl-1-oxopropyl]amino]benzoate IUPAC Name: 4-[[(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]benzoate Traditional Name: 4-[[(2S)-3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-2-methyl-propanoyl]amino]benzoate Formula: C16H17BrN3O3- MolecularWeight: 379.22848

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC(C)C(=O)NC2=CC=C(C=C2)C(=O)[O-])C)Br

Isomeric SMILES

CC1=C(C(=NN1C[C@H](C)C(=O)NC2=CC=C(C=C2)C(=O)[O-])C)Br

InChI

InChI=1S/C16H18BrN3O3/c1-9(8-20-11(3)14(17)10(2)19-20)15(21)18-13-6-4-12(5-7-13)16(22)23/h4-7,9H,8H2,1-3H3,(H,18,21)(H,22,23)/p-1/t9-/m0/s1