49826187 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 2 3 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 24 24 25 25 25 19 15 24 9 13 39 6 9 11 8 26 8 9 10 18 12 27 16 17 13 14 15 19 28 20 21 29 22 30 31 32 20 33 23 34 23 35 36 25 37 38 40 41 42 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 7 8 9 10 12 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 6.3301 2.866 4.8255 2.866 6.5468 7.0468 5.4641 6.3776 5.5686 4.5981 6.9535 4.5981 3.732 5.4641 3.732 7.948 6.3657 6.5856 5.4641 4.5981 8.3548 6.7725 7.767 2.866 2 7.6634 4.0611 6.001 8.3125 5.7491 6.1248 7.1752 4.5981 8.9714 6.408 8.0192 3.0781 3.4766 2.3291 1.69 1.4631 2.31 -2.9715 -2.9715 2.1921 -0.9715 1.7309 0.8649 0.5285 0.1217 1.523 0.0285 2.6444 -0.9715 -1.4715 -1.4715 -2.4715 2.749 3.4535 -0.8564 -2.4715 -2.9715 3.6625 4.367 4.4715 -3.9715 -4.4715 0.8001 0.3385 -1.1615 2.2474 3.3886 -1.2713 -1.048 -3.5915 3.7273 4.8686 5.0379 -4.5541 -3.8639 -1.2815 -3.9346 -4.7815 -5.0085 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 7 11 11 12 12 13 14 15 16 17 19 21 22 6 9 8 8 9 10 16 17 13 14 15 19 20 21 22 20 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 545 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 00000371E07B3000001000000000000000000000000160000000306000000000000000014000001E0058080001AC0CA1980232C682620600880225525000820C002122041AA80106ECE80D262AC6F19B86782BE4C411CBFB9790C0300E00100110800840000020022100108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(5-bromo-3-ethoxy-2-hydroxy-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-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-methylene-2-phenyl-3-pyrazolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(5-bromanyl-3-ethoxy-2-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-(5-bromo-3-ethoxy-2-hydroxy-benzylidene)-5-methylene-2-phenyl-pyrazolidin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17BrN2O3/c1-3-25-17-11-14(20)9-13(18(17)23)10-16-12(2)21-22(19(16)24)15-7-5-4-6-8-15/h4-11,21,23H,2-3H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTYXBEQNYBXPPY-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 CCOC1=CC(=CC(=C1O)C=C2C(=C)NN(C2=O)C3=CC=CC=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC(=CC(=C1O)C=C2C(=C)NN(C2=O)C3=CC=CC=C3)Br 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