(Z)-2-(4-methylpiperazin-4-ium-1-yl)carbonyl-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile

Systemtic Name: (Z)-2-(4-methylpiperazin-4-ium-1-yl)carbonyl-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile Openeye Name: (Z)-2-(4-methylpiperazin-4-ium-1-carbonyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile CAS Name: (Z)-2-[(4-methyl-1-piperazin-4-iumyl)-oxomethyl]-3-[1-phenyl-3-(4-propoxyphenyl)-4-pyrazolyl]-2-propenenitrile IUPAC Name: (Z)-2-(4-methylpiperazin-4-ium-1-carbonyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile Traditional Name: (Z)-2-(4-methylpiperazin-4-ium-1-carbonyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]acrylonitrile Formula: C27H30N5O2+ MolecularWeight: 456.5594

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C2=NN(C=C2C=C(C#N)C(=O)N3CC[NH+](CC3)C)C4=CC=CC=C4

Isomeric SMILES

CCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C(/C#N)\C(=O)N3CC[NH+](CC3)C)C4=CC=CC=C4

InChI

InChI=1S/C27H29N5O2/c1-3-17-34-25-11-9-21(10-12-25)26-23(20-32(29-26)24-7-5-4-6-8-24)18-22(19-28)27(33)31-15-13-30(2)14-16-31/h4-12,18,20H,3,13-17H2,1-2H3/p+1/b22-18-