2,2-bis[4-chloranyl-2,5-dimethyl-4-(2-nitrophenyl)carbonyl-3H-pyrazol-3-yl]butanedioic acid

Systemtic Name: 2,2-bis[4-chloranyl-2,5-dimethyl-4-(2-nitrophenyl)carbonyl-3H-pyrazol-3-yl]butanedioic acid Openeye Name: 2,2-bis[4-chloro-2,5-dimethyl-4-(2-nitrobenzoyl)-3H-pyrazol-3-yl]butanedioic acid CAS Name: 2,2-bis[4-chloro-2,5-dimethyl-4-[(2-nitrophenyl)-oxomethyl]-3H-pyrazol-3-yl]butanedioic acid IUPAC Name: 2,2-bis[4-chloro-2,5-dimethyl-4-(2-nitrobenzoyl)-3H-pyrazol-3-yl]butanedioic acid Traditional Name: 2,2-bis[4-chloro-2,5-dimethyl-4-(2-nitrobenzoyl)-2-pyrazolin-3-yl]succinic acid Formula: C28H26Cl2N6O10 MolecularWeight: 677.44624

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(C1(C(=O)C2=CC=CC=C2[N+](=O)[O-])Cl)C(CC(=O)O)(C3C(C(=NN3C)C)(C(=O)C4=CC=CC=C4[N+](=O)[O-])Cl)C(=O)O)C

Isomeric SMILES

CC1=NN(C(C1(C(=O)C2=CC=CC=C2[N+](=O)[O-])Cl)C(CC(=O)O)(C3C(C(=NN3C)C)(C(=O)C4=CC=CC=C4[N+](=O)[O-])Cl)C(=O)O)C

InChI

InChI=1S/C28H26Cl2N6O10/c1-14-27(29,21(39)16-9-5-7-11-18(16)35(43)44)23(33(3)31-14)26(25(41)42,13-20(37)38)24-28(30,15(2)32-34(24)4)22(40)17-10-6-8-12-19(17)36(45)46/h5-12,23-24H,13H2,1-4H3,(H,37,38)(H,41,42)