(E)-2-cyano-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazol-4-yl]prop-2-enoic acid

Systemtic Name: (E)-2-cyano-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazol-4-yl]prop-2-enoic acid Openeye Name: (E)-2-cyano-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazol-4-yl]prop-2-enoic acid CAS Name: (E)-2-cyano-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-4-pyrazolyl]-2-propenoic acid IUPAC Name: (E)-2-cyano-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid Traditional Name: (E)-2-cyano-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazol-4-yl]acrylic acid Formula: C17H15N3O4 MolecularWeight: 325.3187

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)C=C(C#N)C(=O)O

Isomeric SMILES

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C(\C#N)/C(=O)O

InChI

InChI=1S/C17H15N3O4/c1-20-10-13(7-12(9-18)17(21)22)16(19-20)11-3-4-14-15(8-11)24-6-2-5-23-14/h3-4,7-8,10H,2,5-6H2,1H3,(H,21,22)/b12-7+