5-[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]-5-oxidanylidene-pentanoate

Systemtic Name: 5-[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]-5-oxidanylidene-pentanoate Openeye Name: 5-[(3S)-3-(3-nitrophenyl)-5-(p-tolyl)-1,3-dihydropyrazol-2-yl]-5-oxo-pentanoate CAS Name: 5-[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]-5-oxopentanoate IUPAC Name: 5-[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]-5-oxopentanoate Traditional Name: 5-keto-5-[(5S)-5-(3-nitrophenyl)-3-(p-tolyl)-3-pyrazolin-1-yl]valerate Formula: C21H20N3O5- MolecularWeight: 394.4006

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CC(N(N2)C(=O)CCCC(=O)[O-])C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C2=C[C@H](N(N2)C(=O)CCCC(=O)[O-])C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O5/c1-14-8-10-15(11-9-14)18-13-19(16-4-2-5-17(12-16)24(28)29)23(22-18)20(25)6-3-7-21(26)27/h2,4-5,8-13,19,22H,3,6-7H2,1H3,(H,26,27)/p-1/t19-/m0/s1