5233201 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 43 44 45 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 6 1 1 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 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 25 26 26 26 23 9 20 26 24 42 6 9 10 8 27 8 9 11 12 15 16 13 28 14 29 17 18 19 30 31 21 32 22 33 20 34 23 35 36 37 38 24 25 39 25 40 24 41 43 44 45 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 7 8 9 11 13 28 3 1 8 6 7 12 14 29 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 43 44 45 6.3301 4.8255 2.866 4.5981 6.5468 7.0468 5.4641 6.3776 5.5686 6.9535 4.5981 6.5856 4.5981 7.5366 6.3657 7.948 3.732 5.4641 7.7445 3.732 6.7725 8.3548 5.4641 4.5981 7.767 2 7.6634 4.0611 6.1248 8.1562 7.6229 5.7491 8.3125 3.1951 6.001 7.1381 7.8734 8.351 6.408 8.9714 8.0192 4.0611 2.31 1.4631 1.69 -3.0665 2.0971 -3.0665 -4.0665 1.6359 0.7699 0.4335 0.0267 1.428 2.5494 -0.0665 -0.9514 -1.0665 -1.2604 3.3585 2.654 -1.5665 -1.5665 -2.2386 -2.5665 4.272 3.5675 -2.5665 -3.0665 4.3765 -2.5665 0.7051 0.2435 -1.3663 -1.2388 -0.6465 3.2936 2.1524 -1.2565 -1.2565 -2.3675 -2.845 -2.1097 4.7736 3.6323 4.9429 -4.3765 -2.0296 -2.2565 -3.1035 8 8 8 8 8 1 1 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 7 8 10 10 13 13 15 16 17 18 20 21 22 23 6 9 8 8 9 11 12 15 16 17 18 21 22 20 23 24 25 25 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 571 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000001000000000000000000000000160000000306000000000000000014000001E0058080001AC0C81980232C682620600880225525000820C002122041AA80106ECE80D262AC6F19B84702B64C411CBFB9790C0100E20000110800044004000022100008800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-bromo-4-hydroxy-5-methoxy-phenyl)methylene]-2-phenyl-5-propylidene-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]-2-phenyl-5-propylidene-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]-2-phenyl-5-propylidenepyrazolidin-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]-2-phenyl-5-propylidenepyrazolidin-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]-2-phenyl-5-propylidene-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)-2-phenyl-5-propylidene-pyrazolidin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19BrN2O3/c1-3-7-17-15(10-13-11-16(21)19(24)18(12-13)26-2)20(25)23(22-17)14-8-5-4-6-9-14/h4-12,22,24H,3H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JODKFYDGYBGHHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.05791 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=C1C(=CC2=CC(=C(C(=C2)Br)O)OC)C(=O)N(N1)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=C1C(=CC2=CC(=C(C(=C2)Br)O)OC)C(=O)N(N1)C3=CC=CC=C3 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 2021.05.07 414.05791 26 0 0 0 2 0 2 0 1 -1