4781 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 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 1 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 7 8 4 7 11 8 12 6 7 8 24 9 25 26 10 27 28 13 29 30 14 16 15 17 31 32 33 18 34 19 35 20 36 21 37 22 38 23 39 22 40 23 41 42 43 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 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 7.4223 4.5744 5.6622 4.8532 6.1622 6.75 6.4712 5.1622 7.7445 8.3323 5.6622 3.9021 9.3268 4.7962 3.159 6.5282 3.6942 4.7962 2.2079 6.5282 2.7431 5.6622 2 6.7746 6.9209 6.1927 7.5736 8.3018 8.5032 7.775 9.262 9.9434 9.3916 4.2592 3.2879 7.0652 4.155 4.2592 1.7472 7.0652 2.6142 5.6622 1.4103 0.2526 2.3217 -0.0262 0.5616 1.5127 2.3217 0.5616 1.5127 2.2172 3.0262 -1.0262 0.2526 2.9216 -1.5262 0.9217 -1.5262 -0.7256 -2.5262 0.6127 -2.5262 -1.0346 -3.0262 -0.3654 1.4157 2.9177 2.5935 1.6212 1.9454 3.6222 3.298 2.305 2.8568 3.5382 -1.2162 1.5282 -1.2162 -1.1404 -2.8362 1.0276 -2.8362 -1.641 -3.6462 -0.557 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 14 15 16 17 18 19 20 21 14 16 15 17 18 19 20 21 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000160000000306000000000000000014000001E00080000000D0881900032C0820000008800255250008204002102001A880100648808203AC8D191842008608400C8C8071808000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1,2-diphenylpyrazolidine-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1,2-diphenylpyrazolidine-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1,2-diphenylpyrazolidine-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1,2-diphenyl-pyrazolidine-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VYMDGNCVAMGZFE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.152477885 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.152477885 23 0 0 0 0 0 0 0 1 -1