51361190 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 8 8 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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 15 16 17 18 19 19 19 20 21 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 14 17 4 8 29 14 34 10 17 35 11 22 23 18 20 9 10 12 13 14 15 16 15 30 16 31 32 33 18 21 20 24 25 26 24 36 37 38 39 40 41 42 43 27 44 28 45 28 46 47 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 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 41 42 43 44 45 46 47 7.4915 6.3981 9.7128 9.2128 7.2641 9.8753 4.666 9.0437 9.2516 8.1301 9.6674 10.2026 8.5084 8.2347 10.4106 8.7164 6.3981 5.5321 3.8 3.8 5.5321 10.8264 9.1322 4.666 2.9061 2.9061 2 2 10.3294 10.6634 7.9188 11.0002 8.2556 9.465 7.2641 6.069 11.018 11.416 10.6348 9.547 8.6714 8.7173 4.666 2.9132 2.9132 1.4643 1.4643 -3.2735 -2.6098 -1.9462 -2.8122 -1.1098 2.7095 -1.6098 -1.2031 -0.2249 -1.6098 1.7314 0.0841 0.4442 -2.6043 1.0622 1.4224 -1.6098 -1.1098 -0.1098 -1.1098 -0.1098 3.0185 3.3786 0.3902 0.4248 -1.6445 -0.089 -1.1306 -1.8814 -0.3308 0.2526 1.2538 1.8372 -3.3786 -0.4898 0.2002 2.4289 3.2101 3.6082 3.8394 3.7935 2.9179 1.0102 1.0448 -2.2644 0.2231 -1.4427 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 7 7 8 9 9 10 11 11 12 13 18 19 19 19 20 21 25 26 27 4 8 14 18 20 10 12 13 14 15 16 15 16 21 20 24 25 26 24 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 639 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001000000003C6080000000000000B1F400001E00180000000C08819E0432C0F3EA1000A803257254008280202702221AB821B864D80860F2C095B1942108608400C8C9C71888808E08000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyrazol-4-yl]quinoline-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyrazol-4-yl]-2-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyrazol-4-yl]quinoline-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyrazol-4-yl]quinoline-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(dimethylamino)phenyl]-5-oxidanylidene-1,2-dihydropyrazol-4-yl]quinoline-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(dimethylamino)phenyl]-5-keto-3-pyrazolin-4-yl]quinaldamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N5O2/c1-26(2)15-10-7-14(8-11-15)18-19(21(28)25-24-18)23-20(27)17-12-9-13-5-3-4-6-16(13)22-17/h3-12H,1-2H3,(H,23,27)(H2,24,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MMYKVOYCWBHGLL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.15387487 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)C2=C(C(=O)NN2)NC(=O)C3=NC4=CC=CC=C4C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)C2=C(C(=O)NN2)NC(=O)C3=NC4=CC=CC=C4C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.15387487 28 0 0 0 0 0 0 0 1 -1