(3,3-dimethyl-2-oxidanylidene-butyl) (E)-3-[1-(phenylmethyl)-3-pyridin-3-yl-pyrazol-4-yl]prop-2-enoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) (E)-3-[1-(phenylmethyl)-3-pyridin-3-yl-pyrazol-4-yl]prop-2-enoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) (E)-3-[1-benzyl-3-(3-pyridyl)pyrazol-4-yl]prop-2-enoate CAS Name: (E)-3-[1-(phenylmethyl)-3-(3-pyridinyl)-4-pyrazolyl]-2-propenoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate Traditional Name: (E)-3-[1-benzyl-3-(3-pyridyl)pyrazol-4-yl]acrylic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C24H25N3O3 MolecularWeight: 403.4736

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C=CC1=CN(N=C1C2=CN=CC=C2)CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)/C=C/C1=CN(N=C1C2=CN=CC=C2)CC3=CC=CC=C3

InChI

InChI=1S/C24H25N3O3/c1-24(2,3)21(28)17-30-22(29)12-11-20-16-27(15-18-8-5-4-6-9-18)26-23(20)19-10-7-13-25-14-19/h4-14,16H,15,17H2,1-3H3/b12-11+