3345908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 24 24 24 25 25 25 23 14 24 9 13 18 25 7 9 10 13 27 9 11 13 16 17 12 26 14 15 19 18 28 21 29 22 30 20 20 31 32 23 33 23 34 35 36 37 38 39 40 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 8 9 13 11 12 26 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8.1737 2.866 4.8255 6.5856 6.3301 6.5468 7.0468 5.4641 5.5686 6.9535 4.5981 4.5981 6.3776 3.732 5.4641 6.3657 7.948 5.4641 3.732 4.5981 6.7725 8.3548 7.767 2 6.3301 4.0611 7.6634 6.001 5.7491 8.3125 3.1951 4.5981 6.408 8.9714 1.69 1.4631 2.31 5.7101 6.3301 6.9501 4.6783 -1.6783 1.4853 -1.5632 -3.6783 1.0241 0.1581 -0.1783 0.8162 1.9377 -0.6783 -1.6783 -0.585 -2.1783 -2.1783 2.7467 2.0422 -3.1783 -3.1783 -3.6783 3.6602 2.9558 3.7648 -2.1783 -4.6783 -0.3683 0.0933 -1.8683 2.6819 1.5406 -3.4883 -4.2983 4.1618 3.0206 -1.6414 -2.4883 -2.7152 -4.6783 -5.2983 -4.6783 1 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 12 14 15 16 17 18 19 21 22 11 16 17 14 15 19 18 21 22 20 20 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 545 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3800001000000000000000000000000160000000306000000000000000014000001E0058000001AC0C81980232C682620400880225525000820C002122041AA801066CE80C262ACCF19B84302864C411C8EB97D0C0300E01002100000800000200420000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylene]pyrazolidine-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-bromophenyl)-4-(2,5-dimethoxybenzylidene)pyrazolidine-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15BrN2O4/c1-24-14-7-8-16(25-2)11(9-14)10-15-17(22)20-21(18(15)23)13-5-3-12(19)4-6-13/h3-10H,1-2H3,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ANTFOQPQDFYAGH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.02152 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15BrN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)OC)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)OC)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.02152 25 0 0 0 1 0 1 0 1 -1