12056859 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 16 9 9 9 9 9 7 7 7 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 1 1 2 3 3 4 5 6 7 8 9 9 9 10 10 10 11 12 12 13 14 15 15 16 17 17 17 18 19 20 21 21 21 22 23 24 26 26 28 29 29 30 30 31 18 19 16 28 25 25 25 28 28 11 14 15 14 17 32 20 24 30 27 16 18 19 20 24 33 34 22 23 27 22 23 25 35 36 26 29 37 38 31 39 31 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 5.4641 2 4.8198 3.732 2.732 4.732 5.0009 3.4186 3.732 5.4921 2.923 7.9295 2.0565 4.5411 3.732 4.232 6.2353 4.5981 2.866 3.232 3.732 4.5981 2.866 7.1863 3.732 7.3942 2.6443 4.4131 8.3453 8.8805 9.0884 5.621 6.5263 5.7467 5.135 2.3291 6.9335 4.0487 8.4742 9.3413 9.6781 -0.5352 -0.5352 2.8126 -4.5352 -3.5352 -3.5352 4.5352 3.8307 0.4648 0.7436 1.0526 1.7728 3.6217 1.0526 -0.5352 2.0036 1.4127 -1.0352 -1.0352 2.0036 -2.5352 -2.0352 -2.0352 1.1037 -3.5352 0.1255 2.8126 3.7262 -0.1835 1.4638 0.4856 0.1371 1.9601 1.7944 -2.3452 -2.3452 -0.2893 3.2246 -0.7899 1.8786 0.294 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 12 12 14 15 15 16 18 19 21 21 24 26 29 30 11 14 20 24 30 16 18 19 20 22 23 22 23 26 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 639 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B81C04600000000000000000000000001600000003C400000000000000001F000001D06180000000C0AC15E34BDF192C81008B20736676400B28423310F301DD8B438669888E0E2E1DBD1D4A408788802C8C82F1080000E08000020008000101000004001000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-(2-pyridylmethylamino)pyrazole-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylthio)-5-(2-pyridinylmethylamino)-3-pyrazolecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-[bis(fluoranyl)methylsulfanyl]-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylthio)-5-(2-pyridylmethylamino)pyrazole-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MWMQNVGAHVXSPE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.9954127 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H10Cl2F5N5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 494.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=NC(=C1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)SC(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=NC(=C1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)SC(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.9954127 31 0 0 0 0 0 0 0 1 -1