4329428 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 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 24 24 24 25 25 25 23 9 17 24 18 25 6 9 10 8 26 8 9 11 19 14 15 12 27 13 16 17 28 21 29 22 30 20 31 18 20 32 33 34 23 35 23 36 37 38 39 40 41 42 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 1 2 1 1 1 1 1 1 1 1 1 7 8 9 11 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 8.1737 4.8255 2.866 4.5981 6.5468 7.0468 5.4641 6.3776 5.5686 6.9535 4.5981 4.5981 3.732 6.3657 7.948 5.4641 3.732 4.5981 6.5856 5.4641 6.7725 8.3548 7.767 2 5.4641 7.6634 4.0611 3.1951 5.7491 8.3125 6.001 6.1248 7.1752 6.001 6.408 8.9714 2.31 1.4631 1.69 5.1541 6.001 5.7741 4.9283 1.7353 -3.4283 -4.4283 1.2741 0.4081 0.0717 -0.335 1.0662 2.1877 -0.4283 -1.4283 -1.9283 2.9967 2.2922 -1.9283 -2.9283 -3.4283 -1.3132 -2.9283 3.9102 3.2058 4.0148 -2.9283 -4.9283 0.3433 -0.1183 -1.6183 2.9319 1.7906 -1.6183 -1.728 -1.5048 -3.2383 4.4118 3.2706 -2.3914 -2.6183 -3.4652 -5.4652 -5.2383 -4.3914 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 18 21 22 6 9 8 8 9 11 14 15 13 16 17 21 22 20 18 20 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 543 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 1 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 00000371E07B3000001000000000000000000000000160000000306000000000000000014000001E0058000001AC0C81980232C682620400880225525000820C002122041AA80106ECE80D262AC4F19B84302A64C411CAEB9790C0100E20002100000040004000420000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylene]-5-methylene-pyrazolidin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylene-3-pyrazolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidene-pyrazolidin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromophenyl)-5-methylene-4-veratrylidene-pyrazolidin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17BrN2O3/c1-12-16(10-13-4-9-17(24-2)18(11-13)25-3)19(23)22(21-12)15-7-5-14(20)6-8-15/h4-11,21H,1H2,2-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VGHCASREYVDDRK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 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 COC1=C(C=C(C=C1)C=C2C(=C)NN(C2=O)C3=CC=C(C=C3)Br)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=C2C(=C)NN(C2=O)C3=CC=C(C=C3)Br)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.8 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