2-[[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbonylamino]methyl]-4-nitro-phenolate

Systemtic Name: 2-[[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbonylamino]methyl]-4-nitro-phenolate Openeye Name: 2-[[[3,5-dimethyl-1-(p-tolylmethyl)pyrazole-4-carbonyl]amino]methyl]-4-nitro-phenolate CAS Name: 2-[[[[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-pyrazolyl]-oxomethyl]amino]methyl]-4-nitrophenolate IUPAC Name: 2-[[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-nitrophenolate Traditional Name: 2-[[[3,5-dimethyl-1-(4-methylbenzyl)pyrazole-4-carbonyl]amino]methyl]-4-nitro-phenolate Formula: C21H21N4O4- MolecularWeight: 393.41584

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-])C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-])C

InChI

InChI=1S/C21H22N4O4/c1-13-4-6-16(7-5-13)12-24-15(3)20(14(2)23-24)21(27)22-11-17-10-18(25(28)29)8-9-19(17)26/h4-10,26H,11-12H2,1-3H3,(H,22,27)/p-1