1048564 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 35 8 8 8 8 7 7 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 2 3 4 4 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 21 21 22 22 24 24 24 23 9 11 18 24 20 34 7 9 10 11 25 9 11 12 14 15 13 26 16 17 21 27 22 28 18 29 19 30 20 20 31 23 32 23 33 35 36 37 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 8 9 11 12 13 26 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 11.0249 6.5856 4.8255 2.866 4.5981 7.0468 6.5468 5.4641 6.3776 8.0413 5.5686 4.5981 4.5981 8.6291 8.448 3.732 5.4641 3.732 5.4641 4.5981 9.6236 9.4426 10.0303 2 6.799 4.0611 8.3769 8.0836 3.1951 6.001 6.001 9.988 9.6947 5.135 2.31 1.4631 1.69 1.4389 0.1357 3.1842 -1.9794 -2.9794 1.857 2.723 1.5206 1.1138 1.7525 2.5151 1.0206 0.0206 2.5615 0.8389 -0.4794 -0.4794 -1.4794 -1.4794 -1.9794 2.457 0.7344 1.5434 -1.4794 3.2894 1.3306 3.1279 0.3373 -0.1694 -0.1694 -1.7894 2.9585 0.168 -3.2894 -0.9425 -1.1694 -2.0164 8 8 8 8 8 8 8 8 8 8 8 8 10 10 13 13 14 15 16 17 18 19 21 22 14 15 16 17 21 22 18 19 20 20 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 531 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C07B3800001000000000000000000000000160000000306000000000000000014000001E0058080001AC0C81980232C682620600880225525000820C002122041AA80106ECE80D262ACEF19B84702B64C411CBFB9790C0100E20002100000040004000420000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(4-bromophenyl)-4-[(4-hydroxy-3-methoxy-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-[(4-hydroxy-3-methoxyphenyl)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-[(4-hydroxy-3-methoxyphenyl)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-[(4-hydroxy-3-methoxyphenyl)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-oxidanyl-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-vanillylidene-pyrazolidine-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H13BrN2O4/c1-24-15-9-10(2-7-14(15)21)8-13-16(22)19-20(17(13)23)12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,19,22)/b13-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CLZGHEMQFJXGFQ-JYRVWZFOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.00587 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H13BrN2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)/C=C\2/C(=O)NN(C2=O)C3=CC=C(C=C3)Br)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.00587 24 0 0 0 1 1 0 0 1 -1