70136506 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 53 53 17 17 9 9 9 8 8 8 7 7 7 7 7 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 8 -1 14 1 1 2 3 4 5 6 7 8 9 10 10 11 11 11 12 13 13 13 14 15 16 16 17 18 19 20 20 20 21 22 23 24 26 26 27 27 27 28 29 30 31 28 29 18 19 25 25 25 14 14 26 40 12 16 17 24 17 36 37 21 32 18 19 21 22 23 22 23 25 24 33 34 35 28 29 30 31 32 30 31 38 39 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 3 2 1 2 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 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 5.9529 9.417 3.4641 0 1.732 0.7321 2.732 2.4131 3.8144 7.6849 1.732 0.923 3.4921 2.8198 7.6849 1.732 2.5411 2.5981 0.866 1.732 2.232 2.5981 0.866 1.232 1.732 7.6849 7.6849 6.8189 8.551 6.8189 8.551 7.6849 3.135 0.3291 0.8676 3.9529 3.621 6.282 9.0879 8.2219 5.4757 5.4757 4 4 0 1 1 8.2614 7.2433 6.4757 5 5.5878 5.2788 7.3479 1.4757 4 5.5878 3.5 3.5 2 6.5388 2.5 2.5 6.5388 1 5.4757 3.4757 4.9757 4.9757 3.9757 3.9757 2.4757 2.19 2.19 7.0404 5.6936 4.6723 3.6657 3.6657 6.7857 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 16 16 17 18 19 20 20 21 26 26 27 27 28 29 12 17 24 18 19 21 22 23 22 23 24 28 29 30 31 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB18006030000000000000000000000016000000030600000000000000001D000001F023C0800000C0EC39A343DF692584200B30636676700B2042321B700349820247E9A88E6E2C3D3D3D4F40874C893C8D82F90C0000E28000020008000105000004001000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-pyrazol-3-amine;4-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-pyrazolamine;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-3-amine;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-3-amine;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-nitro-pyrazol-3-amine;3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-pyrazol-3-yl]amine;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H5Cl2F3N4O2.C7H3I2NO/c11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;8-5-1-4(3-10)2-6(9)7(5)11/h1-3H,16H2;1-2,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MARYQBHEJPXFQR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 710.80457 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H8Cl2F3I2N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 712.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C=C(C(=C1I)O)I)C#N.C1=C(C=C(C(=C1Cl)N2C(=C(C=N2)[N+](=O)[O-])N)Cl)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C=C(C(=C1I)O)I)C#N.C1=C(C=C(C(=C1Cl)N2C(=C(C=N2)[N+](=O)[O-])N)Cl)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 710.80457 32 0 0 0 0 0 0 0 2 -1