60111987 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 35 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 5 6 6 7 7 7 9 9 9 10 10 11 13 13 14 14 14 16 16 17 18 18 19 19 20 20 20 21 21 22 22 24 24 24 23 15 24 8 12 6 8 10 12 26 8 11 12 11 13 16 18 19 25 15 27 15 17 20 17 28 29 21 30 22 31 32 33 34 23 35 23 36 37 38 39 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 7 8 12 11 9 25 1 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 11.0249 2.866 6.5856 4.8255 7.0468 6.5468 5.4641 6.3776 4.5981 8.0413 4.5981 5.5686 3.732 4.5981 3.732 5.4641 5.4641 8.448 8.6291 4.5981 9.4426 9.6236 10.0303 2 4.0611 6.799 3.1951 6.001 6.001 8.0836 8.3769 3.9781 4.5981 5.2181 9.6947 9.988 2.31 1.4631 1.69 1.2839 -2.1344 -0.0193 3.0292 1.702 2.568 1.3656 0.9588 -0.1344 1.5975 0.8656 2.3601 -0.6344 -2.1344 -1.6344 -0.6344 -1.6344 0.6839 2.4065 -3.1344 0.5794 2.302 1.3884 -1.6344 1.1756 3.1344 -0.3244 -0.3244 -1.9444 0.1823 2.9729 -3.1344 -3.7544 -3.1344 0.013 2.8035 -1.0975 -1.3244 -2.1714 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 13 14 14 16 18 19 21 22 13 16 18 19 15 15 17 17 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3000001000000000000000000000000160000000306000000000000000014000001E0058000001AC0C81980232C682620400880225525000820C002122041AA801066CE80C262ACCF19B84302864C411C8EB9790C0300E40002100000800008000420000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(4-bromophenyl)-4-[(3-methoxy-4-methyl-phenyl)methylene]pyrazolidine-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(4-bromophenyl)-4-[(3-methoxy-4-methylphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>Z</I>)-1-(4-bromophenyl)-4-[(3-methoxy-4-methylphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(4-bromophenyl)-4-[(3-methoxy-4-methylphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(4-bromophenyl)-4-[(3-methoxy-4-methyl-phenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(4-bromophenyl)-4-(3-methoxy-4-methyl-benzylidene)pyrazolidine-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H15BrN2O3/c1-11-3-4-12(10-16(11)24-2)9-15-17(22)20-21(18(15)23)14-7-5-13(19)6-8-14/h3-10H,1-2H3,(H,20,22)/b15-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NVYZZRQIQMTWEP-DHDCSXOGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.02660 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H15BrN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)/C=C\2/C(=O)NN(C2=O)C3=CC=C(C=C3)Br)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.02660 24 0 0 0 1 1 0 0 1 -1