5756839 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 16 8 8 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 1 1 1 1 1 1 1 1 1 1 1 3 -1 5 -1 11 1 13 1 1 2 3 4 5 6 7 7 7 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 18 18 19 19 20 20 21 21 23 23 24 24 26 26 27 28 28 29 25 17 11 11 13 13 8 17 25 14 10 16 23 34 22 25 39 40 27 15 16 18 19 17 20 30 21 31 22 32 22 33 24 26 27 35 28 36 29 29 37 38 2 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 9 -1 10 16 14 17 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 9.5237 7.7549 9.7087 7.9766 2 3.159 9.3427 9.6517 7.0826 6.3395 8.8427 10.925 2.9511 8.8427 8.8427 8.0337 8.3427 9.7087 7.9766 9.7087 7.9766 8.8427 5.3884 4.6453 9.9305 5.1805 3.6942 4.2294 3.4863 10.2456 7.4397 10.2456 7.4397 6.4684 4.7742 5.6412 4.1005 2.8966 11.2894 11.1772 3.8807 2.9672 -3.8807 -3.8807 1.9784 3.2656 2.1581 1.2071 0.8981 1.5672 -3.3807 2.8626 2.2874 0.6193 -0.3807 1.2071 2.1581 -0.8807 -0.8807 -1.8807 -1.8807 -2.3807 1.2582 1.9273 2.9672 0.28 1.6183 -0.029 0.6401 -0.5707 -0.5707 -2.1907 -2.1907 2.1736 2.5338 -0.1348 -0.6354 0.4486 3.3642 2.2962 8 8 8 8 8 8 8 8 8 8 8 8 15 15 18 19 20 21 23 23 24 26 27 28 18 19 20 21 22 22 24 26 27 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 767 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB800400000000000000000000000000100000000306000000000000000014000001E041C0000000C0881980031C082724000AD03257253009204002002093E880120649A8820B280D1D184200070990208C8071888808E08000000040000001000000008000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazono]-5-oxo-pyrazole-1-carbothioamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinylidene]-5-oxo-1-pyrazolecarbothioamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>Z</I>)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinylidene]-5-oxopyrazole-1-carbothioamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinylidene]-5-oxopyrazole-1-carbothioamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinylidene]-5-oxidanylidene-pyrazole-1-carbothioamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-keto-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazono]-2-pyrazoline-1-carbothioamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3-12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8,18H,(H2,17,29)/b19-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DSAGRJAZFZSSCV-RGEXLXHISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.05423765 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H11N7O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)[N+](=O)[O-])NN=C2C(=NN(C2=O)C(=S)N)C3=CC=C(C=C3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)[N+](=O)[O-])N/N=C\2/C(=NN(C2=O)C(=S)N)C3=CC=C(C=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 207 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.05423765 29 0 0 0 1 1 0 0 1 -1