2-(5-methyl-3-nitro-pyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]butan-1-one

Systemtic Name: 2-(5-methyl-3-nitro-pyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]butan-1-one Openeye Name: 2-(5-methyl-3-nitro-pyrazol-1-yl)-1-[4-(m-tolylmethyl)piperazin-1-yl]butan-1-one CAS Name: 2-(5-methyl-3-nitro-1-pyrazolyl)-1-[4-[(3-methylphenyl)methyl]-1-piperazinyl]-1-butanone IUPAC Name: 2-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]butan-1-one Traditional Name: 1-[4-(3-methylbenzyl)piperazino]-2-(5-methyl-3-nitro-pyrazol-1-yl)butan-1-one Formula: C20H27N5O3 MolecularWeight: 385.46008

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)N1CCN(CC1)CC2=CC=CC(=C2)C)N3C(=CC(=N3)[N+](=O)[O-])C

Isomeric SMILES

CCC(C(=O)N1CCN(CC1)CC2=CC=CC(=C2)C)N3C(=CC(=N3)[N+](=O)[O-])C

InChI

InChI=1S/C20H27N5O3/c1-4-18(24-16(3)13-19(21-24)25(27)28)20(26)23-10-8-22(9-11-23)14-17-7-5-6-15(2)12-17/h5-7,12-13,18H,4,8-11,14H2,1-3H3