53449888 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 41 42 35 8 8 8 7 7 6 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 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 25 25 25 23 9 21 25 24 39 6 8 9 10 26 9 10 11 12 14 20 13 27 15 28 16 19 17 29 18 22 21 30 18 31 32 23 33 34 35 24 36 37 38 24 40 41 42 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 7 9 10 11 13 27 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 41 42 8.4833 6.5238 5.0192 6.7512 4.8025 4.3025 5.8852 4.3958 5.7807 4.9716 6.7512 3.4013 6.7512 4.9836 2.9945 5.8852 4.5768 3.5823 7.6172 4.7637 5.8852 2 7.6172 6.7512 4.1531 3.6859 7.2882 3.0368 5.6002 5.3483 4.9413 3.3301 8.1542 5.2245 4.1741 1.9352 1.3834 2.0648 7.2882 3.8431 3.6162 4.4631 3.0665 -2.0971 3.0665 4.0665 -1.6359 -0.7699 -0.4335 -2.5494 -1.428 -0.0267 0.0665 -2.654 1.0665 -3.3585 -3.5675 1.5665 -4.272 -4.3765 1.5665 0.9514 2.5665 -3.672 2.5665 3.0665 2.5665 -0.7051 -0.2435 -2.1524 -3.2936 1.2565 -4.7736 -4.9429 1.2565 1.3663 1.143 -3.0554 -3.7368 -4.2886 4.3765 3.1035 2.2565 2.0296 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 7 8 8 12 13 13 14 15 16 17 19 21 23 6 9 10 9 10 11 12 14 15 16 19 17 18 21 18 23 24 24 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 565 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000001000000000000000000000000160000000306000000000000000014000001E0058080001AC0C81980232C682620600880225525000820C002122041AA80106ECE80D262AC6F19B84702B64C411CBFB9790C0100E2000015080004400400002A100008800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-bromo-4-hydroxy-5-methoxy-phenyl)methylene]-5-methylene-2-(m-tolyl)pyrazolidin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylene-2-(3-methylphenyl)-3-pyrazolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-(3-methylphenyl)pyrazolidin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-(3-methylphenyl)pyrazolidin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)methylidene]-5-methylidene-2-(3-methylphenyl)pyrazolidin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-bromo-4-hydroxy-5-methoxy-benzylidene)-5-methylene-2-(m-tolyl)pyrazolidin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17BrN2O3/c1-11-5-4-6-14(7-11)22-19(24)15(12(2)21-22)8-13-9-16(20)18(23)17(10-13)25-3/h4-10,21,23H,2H2,1,3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PHLCDPJEEXWLSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.04225 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)N2C(=O)C(=CC3=CC(=C(C(=C3)Br)O)OC)C(=C)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)N2C(=O)C(=CC3=CC(=C(C(=C3)Br)O)OC)C(=C)N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.04225 25 0 0 0 1 0 1 0 1 -1