(5-tert-butyl-2-methyl-pyrazol-3-yl)-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]methanone

Systemtic Name: (5-tert-butyl-2-methyl-pyrazol-3-yl)-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]methanone Openeye Name: (5-tert-butyl-2-methyl-pyrazol-3-yl)-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]methanone CAS Name: (5-tert-butyl-2-methyl-3-pyrazolyl)-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]methanone IUPAC Name: (5-tert-butyl-2-methylpyrazol-3-yl)-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]methanone Traditional Name: (5-tert-butyl-2-methyl-pyrazol-3-yl)-[4-(4-nitrobenzyl)-1,4-diazepan-1-yl]methanone Formula: C21H29N5O3 MolecularWeight: 399.48666

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NN(C(=C1)C(=O)N2CCCN(CC2)CC3=CC=C(C=C3)[N+](=O)[O-])C

Isomeric SMILES

CC(C)(C)C1=NN(C(=C1)C(=O)N2CCCN(CC2)CC3=CC=C(C=C3)[N+](=O)[O-])C

InChI

InChI=1S/C21H29N5O3/c1-21(2,3)19-14-18(23(4)22-19)20(27)25-11-5-10-24(12-13-25)15-16-6-8-17(9-7-16)26(28)29/h6-9,14H,5,10-13,15H2,1-4H3