16639 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 8 8 7 7 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 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 8 9 4 8 11 9 25 6 8 9 18 7 19 20 10 21 22 12 23 24 13 14 26 27 28 15 29 16 30 17 31 17 32 33 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 5 6 8 9 18 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 5.1588 2.3109 3.3987 2.5896 3.8987 4.4865 4.0797 4.2077 2.8987 4.6675 3.3987 4.2608 4.2647 2.5326 4.2647 2.5326 3.3987 4.511 4.9172 5.0005 3.649 3.5657 5.0982 5.1815 2 4.8272 4.0086 3.6944 4.8016 1.9957 4.8016 1.9957 3.3987 -0.7132 1.3559 -0.992 -0.4042 0.5469 1.3559 2.2694 -0.4042 0.5469 3.0784 -1.992 3.992 -2.492 -2.492 -3.492 -3.492 -3.992 0.4499 0.9099 1.7026 2.7154 1.9227 2.6324 3.4251 -0.5958 4.2442 4.5584 3.7398 -2.182 -2.182 -3.802 -3.802 -4.612 3 8 8 8 8 8 8 5 11 11 13 14 15 16 6 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 298 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733000000000000000000000000000000160000000300000000000000000010000001E00180000000D0881900032C0826200008800255250008204002102001AA80100648808203AC8D191842008609400C8C8071808000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1-phenyl-pyrazolidine-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1-phenylpyrazolidine-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1-phenylpyrazolidine-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1-phenylpyrazolidine-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1-phenyl-pyrazolidine-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butyl-1-phenyl-pyrazolidine-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 REOJLIXKJWXUGB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.121177757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.121177757 17 1 0 1 0 0 0 0 1 -1