4-[(S)-(3-bromanyl-4-phenylmethoxy-phenyl)-(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-olate

Systemtic Name: 4-[(S)-(3-bromanyl-4-phenylmethoxy-phenyl)-(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-olate Openeye Name: 4-[(S)-(4-benzyloxy-3-bromo-phenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-olate CAS Name: 4-[(S)-(3-bromo-4-phenylmethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-olate IUPAC Name: 4-[(S)-(3-bromo-4-phenylmethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-olate Traditional Name: 4-[(S)-(4-benzoxy-3-bromo-phenyl)-(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]-5-methyl-1H-pyrazol-3-olate Formula: C22H20BrN4O3- MolecularWeight: 468.3232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)NN1)C(C2=CC(=C(C=C2)OCC3=CC=CC=C3)Br)C4=C(NN=C4[O-])C

Isomeric SMILES

CC1=C(C(=O)NN1)[C@@H](C2=CC(=C(C=C2)OCC3=CC=CC=C3)Br)C4=C(NN=C4[O-])C

InChI

InChI=1S/C22H21BrN4O3/c1-12-18(21(28)26-24-12)20(19-13(2)25-27-22(19)29)15-8-9-17(16(23)10-15)30-11-14-6-4-3-5-7-14/h3-10,20H,11H2,1-2H3,(H2,24,26,28)(H2,25,27,29)/p-1