(2S)-2-(5-bromanyl-2-oxidanyl-phenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanenitrile

Systemtic Name: (2S)-2-(5-bromanyl-2-oxidanyl-phenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanenitrile Openeye Name: (2S)-2-(5-bromo-2-hydroxy-phenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile CAS Name: (2S)-2-(5-bromo-2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile IUPAC Name: (2S)-2-(5-bromo-2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile Traditional Name: (2S)-2-(5-bromo-2-hydroxy-phenyl)-2-(3,5,5-trimethyl-2-pyrazolin-1-yl)acetonitrile Formula: C14H16BrN3O MolecularWeight: 322.20034

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(C1)(C)C)C(C#N)C2=C(C=CC(=C2)Br)O

Isomeric SMILES

CC1=NN(C(C1)(C)C)[C@H](C#N)C2=C(C=CC(=C2)Br)O

InChI

InChI=1S/C14H16BrN3O/c1-9-7-14(2,3)18(17-9)12(8-16)11-6-10(15)4-5-13(11)19/h4-6,12,19H,7H2,1-3H3/t12-/m1/s1