[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxidanylidene-propan-2-yl] 4-pyrazol-1-ylbenzoate

Systemtic Name: [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxidanylidene-propan-2-yl] 4-pyrazol-1-ylbenzoate Openeye Name: [(1S)-2-[(3,4-dimethoxyphenyl)methylamino]-1-methyl-2-oxo-ethyl] 4-pyrazol-1-ylbenzoate CAS Name: 4-(1-pyrazolyl)benzoic acid [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate Traditional Name: 4-pyrazol-1-ylbenzoic acid [(1S)-2-keto-1-methyl-2-(veratrylamino)ethyl] ester Formula: C22H23N3O5 MolecularWeight: 409.43512

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC(=C(C=C1)OC)OC)OC(=O)C2=CC=C(C=C2)N3C=CC=N3

Isomeric SMILES

C[C@@H](C(=O)NCC1=CC(=C(C=C1)OC)OC)OC(=O)C2=CC=C(C=C2)N3C=CC=N3

InChI

InChI=1S/C22H23N3O5/c1-15(21(26)23-14-16-5-10-19(28-2)20(13-16)29-3)30-22(27)17-6-8-18(9-7-17)25-12-4-11-24-25/h4-13,15H,14H2,1-3H3,(H,23,26)/t15-/m0/s1