9571236 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 8 8 8 7 7 7 7 7 7 7 6 6 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 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 11 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 26 27 27 28 29 30 30 30 12 16 29 5 12 15 13 13 33 34 16 17 35 9 14 29 46 31 12 13 14 32 16 18 19 20 23 21 36 22 37 25 26 24 38 24 39 27 40 41 28 42 43 44 45 28 47 48 30 31 49 50 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 3 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 11 12 13 14 32 3 1 8 -1 9 14 11 16 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 42 43 44 45 46 47 48 49 50 9.1836 8.0622 4.5981 9.6448 9.1448 7.4236 6.3301 6.3301 5.4641 2 8.0622 8.9757 8.1667 7.1962 10.6394 7.1962 6.3301 11.2272 11.0461 5.4641 12.2217 12.0406 7.1962 12.6284 5.4641 4.5981 7.1962 6.3301 4.5981 3.732 2.866 8.0946 7.5525 6.8339 5.7932 10.975 10.6817 12.5861 12.2928 7.7331 13.245 4.9272 4.9081 4.0611 4.2881 5.4641 7.7331 6.3301 3.3335 4.1306 -0.0199 -0.6351 2.365 1.7014 2.5674 3.0286 -0.6351 1.365 0.8649 1.865 1.365 0.9582 2.3595 0.8649 1.5968 -0.1351 -1.635 2.4058 0.6833 -2.135 2.3013 0.5788 -2.135 1.3878 -3.135 -1.635 -3.135 -3.635 1.365 0.8649 1.365 0.7458 3.635 2.837 -0.3251 2.9722 0.1817 2.8029 0.0124 -1.825 1.323 -3.445 -1.0981 -1.325 -2.172 0.2449 -3.445 -4.255 0.39 0.39 3 8 8 8 8 8 8 8 8 8 8 8 8 11 15 15 17 17 18 19 20 21 22 23 25 27 14 18 19 20 23 21 22 25 24 24 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 822 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000000000000000000000000000000100000000306000000000000000014000001E00180000000D0881980033C082E20000B807277270009204002102001A880130648808A03AC0D191842008609C00C8C8071580000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(2-methylanilino)-2-oxo-ethylidene]amino]-2-cyano-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(2-methylanilino)-2-oxoethylidene]amino]-2-cyanoacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>Z</I>)-[1-(3-amino-5-oxo-1-phenyl-4<I>H</I>-pyrazol-4-yl)-2-(2-methylanilino)-2-oxoethylidene]amino]-2-cyanoacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(2-methylanilino)-2-oxoethylidene]amino]-2-cyanoacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-[1-(3-azanyl-5-oxidanylidene-1-phenyl-4H-pyrazol-4-yl)-2-[(2-methylphenyl)amino]-2-oxidanylidene-ethylidene]amino]-2-cyano-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-[1-(3-amino-5-keto-1-phenyl-2-pyrazolin-4-yl)-2-keto-2-(o-toluidino)ethylidene]amino]-2-cyano-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N7O3/c1-13-7-5-6-10-15(13)24-20(30)18(26-25-16(29)11-12-22)17-19(23)27-28(21(17)31)14-8-3-2-4-9-14/h2-10,17H,11H2,1H3,(H2,23,27)(H,24,30)(H,25,29)/b26-18- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YLUYSEGYTYPHBT-ITYLOYPMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.15493749 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N7O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC(=O)C(=NNC(=O)CC#N)C2C(=NN(C2=O)C3=CC=CC=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC(=O)/C(=N\NC(=O)CC#N)/C2C(=NN(C2=O)C3=CC=CC=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 153 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.15493749 31 1 0 1 1 1 0 0 1 -1