40733792 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 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 1 1 1 1 1 1 1 1 1 7 -1 1 2 3 4 5 6 6 7 8 9 9 9 10 11 11 11 12 12 13 15 15 16 16 17 17 19 19 20 20 22 22 23 23 24 26 26 27 27 28 21 18 18 18 14 24 28 25 25 10 12 14 13 13 14 17 15 16 18 19 29 20 30 22 31 21 25 21 32 23 33 24 34 26 27 35 28 36 37 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 11 13 14 17 31 22 2 1 22 17 33 23 34 24 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 4.5981 2.9225 2.7013 4.3193 6.3582 8.9318 2 2.866 4.5981 3.7891 5.0981 4.5981 4.0981 5.4071 3.732 5.4641 5.6859 3.5103 3.732 5.4641 4.5981 6.6804 7.2682 8.2627 2.866 8.7627 9.7408 9.8454 3.1951 6.001 5.4337 6.001 6.9326 7.016 8.5105 10.2016 10.3823 -3.8455 3.3114 1.9146 3.0902 0.4333 3.8455 -2.3455 -3.8455 0.1545 0.7423 1.6934 -0.8455 1.6934 0.7423 -1.3455 -1.3455 2.5024 2.5024 -2.3455 -2.3455 -2.8455 2.3978 3.2069 3.1023 -2.8455 2.2363 2.4442 3.4388 -1.0355 -1.0355 3.0688 -2.6555 1.8314 3.7733 1.6699 2.0294 3.7488 8 8 8 8 8 8 8 8 8 8 8 6 6 12 12 15 16 19 20 24 26 27 24 28 15 16 19 20 21 21 26 27 28 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 729 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 00000371C07B398004000000000000000000000000012200000030000000000000000001C000001F02080000000C0EA1983230CC82000440A803ADF2D800920C002527001A8801266ED80C2632C5B79B863928E4CC11C8ED87BCC8208E00004040000100000000808000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-5-[(4Z)-4-[(E)-3-(2-furyl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)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)-4-[(E)-3-(2-furanyl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)-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>)-4-[(<I>E</I>)-3-(furan-2-yl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-5-[(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloranyl-5-[(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-5-oxidanylidene-3-(trifluoromethyl)pyrazol-1-yl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-5-[(4Z)-4-[(E)-3-(2-furyl)prop-2-enylidene]-5-keto-3-(trifluoromethyl)-2-pyrazolin-1-yl]benzoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H10ClF3N2O4/c19-14-7-6-10(9-13(14)17(26)27)24-16(25)12(15(23-24)18(20,21)22)5-1-3-11-4-2-8-28-11/h1-9H,(H,26,27)/p-1/b3-1+,12-5- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SOXPXFNHPPANGT-AVFBQEPNSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.0202940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H9ClF3N2O4- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=COC(=C1)C=CC=C2C(=NN(C2=O)C3=CC(=C(C=C3)Cl)C(=O)[O-])C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=COC(=C1)/C=C/C=C\2/C(=NN(C2=O)C3=CC(=C(C=C3)Cl)C(=O)[O-])C(F)(F)F 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 2021.05.07 409.0202940 28 0 0 0 2 2 0 0 1 -1