N-(1,3-benzodioxol-5-ylmethyl)-1,3,5-trimethyl-N-[(3S)-2-oxidanylideneazepan-3-yl]pyrazole-4-carboxamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-1,3,5-trimethyl-N-[(3S)-2-oxidanylideneazepan-3-yl]pyrazole-4-carboxamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-1,3,5-trimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-1,3,5-trimethyl-N-[(3S)-2-oxo-3-azepanyl]-4-pyrazolecarboxamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1,3,5-trimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide Traditional Name: N-[(3S)-2-ketoazepan-3-yl]-1,3,5-trimethyl-N-piperonyl-pyrazole-4-carboxamide Formula: C21H26N4O4 MolecularWeight: 398.45554

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C)C)C(=O)N(CC2=CC3=C(C=C2)OCO3)C4CCCCNC4=O

Isomeric SMILES

CC1=C(C(=NN1C)C)C(=O)N(CC2=CC3=C(C=C2)OCO3)[C@H]4CCCCNC4=O

InChI

InChI=1S/C21H26N4O4/c1-13-19(14(2)24(3)23-13)21(27)25(16-6-4-5-9-22-20(16)26)11-15-7-8-17-18(10-15)29-12-28-17/h7-8,10,16H,4-6,9,11-12H2,1-3H3,(H,22,26)/t16-/m0/s1