butyl (E)-2-cyano-3-[1-(phenylmethyl)-3-thiophen-2-yl-pyrazol-4-yl]prop-2-enoate

Systemtic Name: butyl (E)-2-cyano-3-[1-(phenylmethyl)-3-thiophen-2-yl-pyrazol-4-yl]prop-2-enoate Openeye Name: butyl (E)-3-[1-benzyl-3-(2-thienyl)pyrazol-4-yl]-2-cyano-prop-2-enoate CAS Name: (E)-2-cyano-3-[1-(phenylmethyl)-3-thiophen-2-yl-4-pyrazolyl]-2-propenoic acid butyl ester IUPAC Name: butyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyanoprop-2-enoate Traditional Name: (E)-3-[1-benzyl-3-(2-thienyl)pyrazol-4-yl]-2-cyano-acrylic acid butyl ester Formula: C22H21N3O2S MolecularWeight: 391.48604

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C(=CC1=CN(N=C1C2=CC=CS2)CC3=CC=CC=C3)C#N

Isomeric SMILES

CCCCOC(=O)/C(=C/C1=CN(N=C1C2=CC=CS2)CC3=CC=CC=C3)/C#N

InChI

InChI=1S/C22H21N3O2S/c1-2-3-11-27-22(26)18(14-23)13-19-16-25(15-17-8-5-4-6-9-17)24-21(19)20-10-7-12-28-20/h4-10,12-13,16H,2-3,11,15H2,1H3/b18-13+