42583863 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 44 45 46 17 9 9 9 8 8 8 8 7 7 6 6 6 6 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 7 -1 1 2 3 4 5 5 6 7 8 9 9 9 10 11 11 11 12 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 32 32 32 16 17 13 33 33 10 13 14 12 12 13 15 21 22 24 16 34 19 18 20 23 26 20 35 36 37 38 39 27 40 25 41 28 42 29 32 30 43 31 33 31 45 30 44 46 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 11 12 13 15 34 16 2 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 44 45 46 4.5981 9.0211 10.2071 8.2508 7.1804 6.3582 2 2.866 4.5981 3.7891 5.0981 4.0981 5.4071 4.5981 5.6859 6.6804 8.1585 8.9017 7.3495 8.2631 3.5103 3.732 8.6938 5.4641 9.4369 9.8527 3.732 5.4641 10.388 10.5959 4.5981 9.229 2.866 5.4337 7.2206 8.8 4.0119 3.1459 3.0087 3.1951 8.1041 6.001 9.9816 10.8487 6.001 11.1855 -3.4932 -2.1807 -1.4105 -0.9947 1.8841 0.7855 -1.9932 -3.4932 0.5068 1.0946 2.0456 2.0456 1.0946 -0.4932 2.8546 2.7501 2.092 1.4228 3.4932 3.0865 2.8546 -0.9932 0.4447 -0.9932 -0.2244 1.7319 -1.9932 -1.9932 0.0846 1.0627 -2.4932 -1.2026 -2.4932 3.421 4.0997 3.3965 3.2191 3.3562 2.4902 -0.6832 0.2531 -0.6832 2.3383 -0.3303 -2.3032 1.2543 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 14 14 16 17 18 18 19 22 23 24 25 26 27 28 29 16 17 22 24 19 20 23 26 20 27 25 28 29 30 31 31 30 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 841 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B398004000000000000000000000000012200000030600000000000000001D000001F02080000000C0E81983032CC82000440A803A5F25800920C002527001A8801366ED80C2632C5B79B863928E4CC11C8ED87BCC8F08E00004240000100000000848000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]-2-furyl]methylene]pyrazol-1-yl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]-2-furanyl]methylidene]-1-pyrazolyl]benzoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-5-[(4<I>Z</I>)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloranyl-5-[(4Z)-3-methyl-5-oxidanylidene-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-5-[(4Z)-5-keto-3-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-2-furyl]methylene]-2-pyrazolin-1-yl]benzoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H14ClF3N2O4/c1-12-17(21(30)29(28-12)15-5-7-19(24)18(10-15)22(31)32)11-16-6-8-20(33-16)13-3-2-4-14(9-13)23(25,26)27/h2-11H,1H3,(H,31,32)/p-1/b17-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QMRZCFOVKCCFKU-BOPFTXTBSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.0515941 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H13ClF3N2O4- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C(=O)C1=CC2=CC=C(O2)C3=CC(=CC=C3)C(F)(F)F)C4=CC(=C(C=C4)Cl)C(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC\1=NN(C(=O)/C1=C\C2=CC=C(O2)C3=CC(=CC=C3)C(F)(F)F)C4=CC(=C(C=C4)Cl)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.0515941 33 0 0 0 1 1 0 0 1 -1