[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 1-phenyl-3-thiophen-2-yl-pyrazole-4-carboxylate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 1-phenyl-3-thiophen-2-yl-pyrazole-4-carboxylate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 1-phenyl-3-(2-thienyl)pyrazole-4-carboxylate CAS Name: 1-phenyl-3-thiophen-2-yl-4-pyrazolecarboxylic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate Traditional Name: 1-phenyl-3-(2-thienyl)pyrazole-4-carboxylic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CN(N=C2C3=CC=CS3)C4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CN(N=C2C3=CC=CS3)C4=CC=CC=C4

InChI

InChI=1S/C22H23N3O3S/c26-20(24-12-6-1-2-7-13-24)16-28-22(27)18-15-25(17-9-4-3-5-10-17)23-21(18)19-11-8-14-29-19/h3-5,8-11,14-15H,1-2,6-7,12-13,16H2