(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

Systemtic Name: (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one Openeye Name: (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-thienylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one CAS Name: (E)-3-(1-phenyl-4-pyrazolyl)-1-[4-(thiophen-2-ylmethyl)-1-piperazin-4-iumyl]-2-propen-1-one IUPAC Name: (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one Traditional Name: (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-thenyl)piperazin-4-ium-1-yl]prop-2-en-1-one Formula: C21H23N4OS+ MolecularWeight: 379.49852

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CS2)C(=O)C=CC3=CN(N=C3)C4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CS2)C(=O)/C=C/C3=CN(N=C3)C4=CC=CC=C4

InChI

InChI=1S/C21H22N4OS/c26-21(24-12-10-23(11-13-24)17-20-7-4-14-27-20)9-8-18-15-22-25(16-18)19-5-2-1-3-6-19/h1-9,14-16H,10-13,17H2/p+1/b9-8+