2849494 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 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 8.1737 4.8255 6.5856 2.866 4.5981 6.5468 7.0468 5.4641 5.5686 6.9535 6.3776 4.5981 4.5981 7.948 6.3657 3.732 5.4641 3.732 5.4641 4.5981 8.3548 6.7725 7.767 2 7.6634 4.0611 8.3125 5.7491 3.1951 6.001 6.001 8.9714 6.408 5.135 2.31 1.4631 1.69 4.8333 1.6403 -1.4082 -3.5233 -4.5233 1.1791 0.3131 -0.0233 0.9712 2.0927 -0.43 -0.5233 -1.5233 2.1972 2.9017 -2.0233 -2.0233 -3.0233 -3.0233 -3.5233 3.1108 3.8152 3.9198 -3.0233 0.2483 -0.2133 1.6956 2.8369 -1.7133 -1.7133 -3.3333 3.1756 4.3168 -4.8333 -2.4864 -2.7133 -3.5602 1 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 13 13 14 15 16 17 18 19 21 22 12 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 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 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 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 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 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 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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CLZGHEMQFJXGFQ-UHFFFAOYSA-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=C2C(=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 0 1 0 1 -1