57233832 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 17 17 9 9 9 8 8 8 7 7 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 2 3 4 5 6 6 7 7 8 9 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 21 21 21 22 23 24 25 25 25 26 18 23 22 26 26 17 20 19 26 20 10 19 25 15 12 13 27 28 20 29 30 21 31 32 15 16 22 18 17 33 23 19 34 35 36 24 24 37 38 39 40 41 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 2 1 1 1 1 2 2 1 1 1 2 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 2 3.7601 2.028 2.4912 4.0736 5.4921 2.6723 6.3582 4.2601 4.5691 8.0902 7.2242 8.9562 3.7601 3.7601 4.6261 4.6261 2.9511 3.2601 6.3582 9.8222 2.894 3.7601 2.894 4.8479 3.079 8.4887 7.6917 6.8256 7.6227 8.5577 9.3547 5.163 10.1323 10.3592 9.5122 2.3571 5.3494 5.2123 4.3463 2.4624 0.2436 -4.0352 -1.0352 4.0352 3.3307 -3.0352 2.3126 -1.5352 1.5036 0.5526 -2.5352 -3.0352 -3.0352 -1.0352 -0.0352 -1.5352 -2.5352 0.5526 1.5036 -2.5352 -2.5352 -1.5352 -3.0352 -2.5352 2.3126 3.2262 -2.0603 -2.0603 -3.5102 -3.5102 -3.5102 -3.5102 -1.2252 -3.0722 -2.2252 -1.9983 -2.8452 1.9482 2.8142 2.6771 3.1614 8 8 8 8 8 8 8 8 8 8 8 9 9 10 14 14 15 16 17 18 22 23 10 19 15 16 22 18 17 23 19 24 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 478 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371C07B318006000000000000000000000000016000000030000000000000000001C000001F02080000000C0E819E3E328E92080400AA0324F24C00920C0021A54010D8212E4F980C26B3C5F2DBC6BE28E6C81948E807B8C0B00E04000100000008000800020000001000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenyl] pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentanoic acid [2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-3-pyrazolyl]-4-fluorophenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl] pentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl] pentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-2-chloranyl-4-fluoranyl-phenyl] pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 valeric acid [2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15Cl2F3N2O3/c1-3-4-5-12(24)25-11-6-8(10(19)7-9(11)17)14-13(18)15(23(2)22-14)26-16(20)21/h6-7,16H,3-5H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VXAGYUDEPWXRQE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.0411822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15Cl2F3N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(=O)OC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(=O)OC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(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 2021.05.07 410.0411822 26 0 0 0 0 0 0 0 1 -1