56846668 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 9 9 9 8 7 7 7 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 2 3 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 16 16 17 17 17 19 19 20 21 21 22 22 24 24 25 25 26 23 23 23 14 13 18 7 18 38 20 39 9 10 16 17 13 27 28 14 29 30 12 13 14 15 19 31 18 20 32 33 34 35 36 37 21 22 23 24 40 25 41 26 42 26 43 44 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 12 11 15 19 31 3 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 8.8904 8.9669 7.5547 3.9176 5.666 7.4783 8.0619 3 3.9061 3 4.8 5.666 4.8 3.9061 6.532 2 2.5033 6.532 5.666 7.4783 6.532 4.8 8.2226 6.532 4.8 5.666 3.5124 4.3107 2.7909 2.3891 5.1291 1.9976 1.38 2.0024 1.9652 2.1954 3.0415 7.6709 8.6819 7.069 4.2631 7.069 4.2631 5.666 -0.5747 0.8374 0.9139 0.7316 -2.303 -2.1077 -1.303 -1.8238 -2.3376 -0.7822 -0.803 -0.303 -1.803 -0.2683 -0.803 -1.8276 -2.6917 -1.803 0.697 -0.4982 1.197 1.197 0.1696 2.197 2.197 2.697 -2.8166 -2.8074 -0.1985 -0.8882 0.007 -1.2076 -1.83 -2.4476 -2.3838 -3.2299 -2.9997 -2.697 -1.303 0.887 0.887 2.507 2.507 3.317 3 8 8 8 8 8 8 12 19 19 21 22 24 25 19 21 22 24 25 26 26 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 740 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 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 00000371E07B2180000000000000000000000000000100000000304080000000000040810000001F00180000000F0C819810330082620000A802A672640082000120000218A8012000D80820328091108020002080000889471889C08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1<I>H</I>-pyrazolo[3,4-b]quinolin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18F3N3O/c1-18(2)8-11-14(12(26)9-18)13(10-6-4-3-5-7-10)15-16(19(20,21)22)24-25-17(15)23-11/h3-7,13H,8-9H2,1-2H3,(H2,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RZVVNOVSJOSUQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.14019669 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18F3N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C(C3=C(NNC3=N2)C(F)(F)F)C4=CC=CC=C4)C(=O)C1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C(C3=C(NNC3=N2)C(F)(F)F)C4=CC=CC=C4)C(=O)C1)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.14019669 26 1 0 1 0 0 0 0 1 -1