3352 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 17 17 16 9 9 9 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 3 3 4 5 6 7 8 9 11 11 11 12 13 13 13 14 15 15 16 17 18 19 20 21 21 21 22 23 19 20 10 17 25 24 24 24 25 25 25 12 15 16 18 16 29 30 26 19 20 17 18 26 22 23 22 23 24 27 28 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 2 1 2 1 1 1 2 2 1 1 1 1 3 10 17 25 -1 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 5.4641 2 4.8198 3.732 2.732 4.732 4.0064 5.3266 3.4996 5.8144 3.732 2.923 5.4921 2.0565 3.732 4.5411 4.232 3.232 4.5981 2.866 3.732 4.5981 2.866 3.732 4.4131 2.6443 5.135 2.3291 5.9529 5.621 -0.5875 -0.5875 2.7604 -4.5875 -3.5875 -3.5875 4.5875 4.0807 3.2672 2.6559 0.4125 1.0003 0.6913 3.5694 -0.5875 1.0003 1.9514 1.9514 -1.0875 -1.0875 -2.5875 -2.0875 -2.0875 -3.5875 3.6739 2.7604 -2.3975 -2.3975 1.1062 0.0848 3 8 8 8 8 8 8 8 8 8 8 8 3 11 11 12 15 15 16 17 19 20 21 21 25 12 16 18 19 20 17 18 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 599 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718073A1C046000000000000000000000000016000000030000000000000000001C000001D06180000000C0A815E3031F19248000AB20726626440F20423210D1014983420469888A062E1D3D1C4A408708802C8C82F1080000E08000020008000101000004001000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)-3-pyrazolecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZOCSXAVNDGMNBV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 435.9387063 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H4Cl2F6N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 435.9387063 26 1 0 1 0 0 0 0 1 -1