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 35 19 34 21 37 20 36 22 38 23 39 23 40 22 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 2 4.8479 3.7601 4.5691 3.2601 2.6723 2.9511 4.2601 3.079 2.4912 3.7601 5.5202 2.898 2.894 5.7281 4.6261 6.2633 2.894 6.6791 7.2144 4.6261 3.7601 7.4223 3.5416 2.1583 2.2416 3.593 3.5097 1.9772 2.0606 3.4644 3.1502 2.3316 5.2673 2.3571 6.1344 5.163 2.3571 6.808 7.6751 5.163 3.7601 8.0119 -0.7132 1.3559 -0.992 -0.4042 0.5469 1.3559 -0.4042 0.5469 2.2694 3.0784 -1.992 -0.7132 3.992 -2.492 -1.6914 -2.492 -0.0441 -3.492 -2.0004 -0.3531 -3.492 -3.992 -1.3312 1.0993 1.7026 0.9099 1.9227 2.7154 3.4251 2.6324 3.7398 4.5584 4.2442 -2.1062 -2.182 0.5624 -2.182 -3.802 -2.6068 0.0618 -3.802 -4.612 -1.5228 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 21 20 22 23 23 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B3000000000000000000000000000000160000000306000000000000000014000001E00080000000D0881900032C0820000008800255250008204002102001A880100648808203AC8D191842008608400C8C8071808000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-butyl-1,2-diphenylpyrazolidine-3,5-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-butyl-1,2-diphenylpyrazolidine-3,5-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-butyl-1,2-diphenyl-pyrazolidine-3,5-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 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 1.0.3 InChI nist.gov 2011.09.13 VYMDGNCVAMGZFE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 308.152478 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C19H20N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 308.3743 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 40.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 308.152478 23 0 0 0 0 0 0 0 1 2