23153853 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 8 7 7 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 14 3 8 9 6 24 8 28 29 13 14 7 10 8 14 11 12 13 15 16 18 17 19 20 22 25 21 26 21 27 30 31 32 33 34 35 23 36 37 23 38 39 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 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 7.3958 5 5.5836 5.273 8.2619 6.5298 6.5298 5.5836 4 7.3958 3.5 3.5 8.2619 7.3958 7.3798 2.5 2.5 4 4 9.1719 2 8.2778 9.1799 5.391 6.8393 2.19 2.19 5.687 4.6663 3.4631 4.31 4.5369 4.5369 4.31 3.4631 9.7052 1.38 8.2754 9.718 -2.1763 -0.1763 0.6285 -1.9315 -0.6763 0.3237 -0.6763 -0.981 -0.1763 0.8237 -1.0423 0.6898 0.3237 -1.1763 1.8652 -1.0423 0.6898 -1.9083 1.5558 0.8306 -0.1763 2.393 1.8722 1.2178 2.169 -1.5792 1.2267 -2.393 -2.0594 -2.2183 -2.4453 -1.5983 1.2458 2.0927 1.8658 0.5144 -0.1763 3.013 2.1801 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 5 5 6 7 7 9 9 10 10 11 12 13 15 16 17 20 22 3 8 6 13 14 10 8 14 11 12 13 15 16 17 20 22 21 21 23 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 715 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07BA000000000000000000000000000000100000000304080000000000040810000001E00180000000C0881980033C082620000A803257254008204002100001CA8013044D888202AC0D19184200870800248C8671080400E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-2-(2,6-dimethylphenyl)-1H-pyrazolo[4,3-c]quinolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-2-(2,6-dimethylphenyl)-1H-pyrazolo[4,3-c]quinolin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-2-(2,6-dimethylphenyl)-1<I>H</I>-pyrazolo[4,3-c]quinolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-2-(2,6-dimethylphenyl)-1H-pyrazolo[4,3-c]quinolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-azanyl-2-(2,6-dimethylphenyl)-1H-pyrazolo[4,3-c]quinolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-2-(2,6-dimethylphenyl)-1H-pyrazolo[4,3-c]quinolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N4O/c1-10-6-5-7-11(2)16(10)22-17(19)14-15(21-22)12-8-3-4-9-13(12)20-18(14)23/h3-9,21H,19H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CEBFCWIFXLZCNX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.13241115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)N2C(=C3C(=C4C=CC=CC4=NC3=O)N2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)N2C(=C3C(=C4C=CC=CC4=NC3=O)N2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.13241115 23 0 0 0 0 0 0 0 1 -1