49826488 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 3 3 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 21 21 22 22 23 24 24 24 19 9 17 24 20 36 6 9 10 8 25 8 9 11 18 14 15 12 26 13 16 17 27 21 28 22 29 19 30 20 31 32 20 23 33 23 34 35 37 38 39 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 7 8 9 11 12 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 38 39 7.4888 5.5293 4.0246 5.7567 3.808 3.308 4.8907 3.9771 4.7861 3.4013 5.7567 5.7567 4.8907 2.4067 3.989 6.6227 4.8907 3.7692 6.6227 5.7567 2 3.5823 2.5878 3.1586 2.6914 6.2936 4.3537 2.0423 4.6056 7.1597 4.23 3.1796 1.3834 3.9467 2.3356 6.2936 2.8486 2.6217 3.4686 3.0665 -2.0971 3.0665 4.0665 -1.6359 -0.7699 -0.4335 -0.0267 -1.428 -2.5494 0.0665 1.0665 1.5665 -2.654 -3.3585 1.5665 2.5665 0.9514 2.5665 3.0665 -3.5675 -4.272 -4.3765 2.5665 -0.7051 -0.2435 1.2565 -2.1524 -3.2936 1.2565 1.3663 1.143 -3.6323 -4.7736 -4.9429 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 10 10 12 12 13 14 15 16 17 19 21 22 6 9 8 8 9 11 14 15 13 16 17 21 22 19 20 20 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 530 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 00000371C07B3000001000000000000000000000000160000000306000000000000000014000001E0058080001AC0C81980232C682620600880225525000820C002122041AA80106ECE80D262AC6F19B84702B64C411CBFB9790C0100E20000110800044004000022100008800000000000000 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-phenyl-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-phenyl-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-phenylpyrazolidin-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-phenylpyrazolidin-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-phenyl-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-phenyl-pyrazolidin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15BrN2O3/c1-11-14(8-12-9-15(19)17(22)16(10-12)24-2)18(23)21(20-11)13-6-4-3-5-7-13/h3-10,20,22H,1H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GLMFGCRVBQPNLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.02660 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C(=CC(=C1)C=C2C(=C)NN(C2=O)C3=CC=CC=C3)Br)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C(=CC(=C1)C=C2C(=C)NN(C2=O)C3=CC=CC=C3)Br)O 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 2021.05.07 386.02660 24 0 0 0 1 0 1 0 1 -1