57117418 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 47 48 49 50 17 17 9 9 9 9 8 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 4 5 6 7 7 8 8 9 10 10 10 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 22 22 24 25 26 26 26 27 28 30 30 30 23 27 25 29 29 29 14 21 17 22 21 11 20 30 19 13 15 16 31 14 32 33 34 35 36 37 38 39 40 41 21 26 42 19 24 25 23 23 29 24 27 43 28 44 45 46 28 47 48 49 50 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 17 8 21 26 42 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 2.1367 3.8968 2.1648 2.2212 3.618 2 8.2269 5.6288 7.3609 4.3968 4.7058 10.825 9.959 9.093 11.691 10.825 6.4949 3.8968 3.8968 3.3968 7.3609 4.7628 3.0878 4.7628 3.0308 6.4949 3.8968 3.0308 2.809 4.9846 11.3619 10.3575 9.5604 8.6944 9.4915 12.001 12.228 11.381 10.205 10.825 11.445 6.4949 5.2998 7.1149 6.4949 5.8749 2.4938 5.4862 5.349 4.483 0.7003 -3.5784 -0.5784 3.5784 3.3572 2.1816 -2.0784 -2.5784 -3.5784 1.9604 1.0094 -2.5784 -2.0784 -2.5784 -2.0784 -3.5784 -2.0784 -0.5784 0.4216 1.9604 -2.5784 -2.0784 1.0094 -1.0784 -1.0784 -1.0784 -2.5784 -2.0784 2.7694 2.7694 -2.8884 -1.6035 -1.6035 -3.0534 -3.0534 -2.6154 -1.7684 -1.5415 -3.5784 -4.1984 -3.5784 -2.6984 -0.7684 -1.0784 -0.4584 -1.0784 -2.3884 2.405 3.271 3.1338 8 8 8 3 8 8 8 8 8 8 8 8 10 10 11 17 18 18 19 20 22 22 25 27 11 20 19 26 24 25 23 23 24 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 585 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31C006000000000000000000000000016000000030000000000000000001C000001F02080000000D1EA19E3E328E92080400AA0324F24C02920C0021A54010D8216E4F980D26A3C5F2DFC6BC28E4C8114AE807B0C0B00E04000100000008000800020000001000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 isopentyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-phenoxy]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)-3-pyrazolyl]-4-fluorophenoxy]propanoic acid 3-methylbutyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methylbutyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methylbutyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methylbutyl 2-[2-chloranyl-5-[4-chloranyl-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoranyl-phenoxy]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-phenoxy]propionic acid isoamyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20Cl2F4N2O3/c1-9(2)5-6-29-18(28)10(3)30-14-7-11(13(22)8-12(14)20)16-15(21)17(19(23,24)25)27(4)26-16/h7-10H,5-6H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VYHQLQPVSABQQO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.0787105 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20Cl2F4N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCOC(=O)C(C)OC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)C(F)(F)F)C)F)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCOC(=O)C(C)OC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)C(F)(F)F)C)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.0787105 30 1 0 1 0 0 0 0 1 -1