4-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperazin-4-ium-2-one

Systemtic Name: 4-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperazin-4-ium-2-one Openeye Name: 4-[[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperazin-4-ium-2-one CAS Name: 4-[[3-(2,5-dimethyl-3-thiophenyl)-1-(2-fluorophenyl)-4-pyrazolyl]methyl]-2-piperazin-4-iumone IUPAC Name: 4-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperazin-4-ium-2-one Traditional Name: 4-[[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperazin-4-ium-2-one Formula: C20H22FN4OS+ MolecularWeight: 385.478283

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)C)C2=NN(C=C2C[NH+]3CCNC(=O)C3)C4=CC=CC=C4F

Isomeric SMILES

CC1=CC(=C(S1)C)C2=NN(C=C2C[NH+]3CCNC(=O)C3)C4=CC=CC=C4F

InChI

InChI=1S/C20H21FN4OS/c1-13-9-16(14(2)27-13)20-15(10-24-8-7-22-19(26)12-24)11-25(23-20)18-6-4-3-5-17(18)21/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,22,26)/p+1