53316318 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 9 8 8 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 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 18 26 22 27 5 9 13 10 9 16 8 9 10 11 12 14 15 17 16 28 19 20 29 30 31 18 32 33 21 34 22 23 35 24 36 22 37 25 38 25 39 40 41 42 43 44 45 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 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 40 41 42 43 44 45 5.9209 4.5981 2.866 4.6783 5.2619 2.866 3.732 2.866 3.732 4.6783 2.866 2 4.9889 4.9889 3.732 2 2 3.732 5.9674 4.3211 2 2.866 6.2781 4.6318 5.6103 4.5981 2 1.4631 5.5783 5.1815 4.3996 4.269 1.4631 1.4631 6.3815 3.7144 1.4631 6.8848 4.2177 5.2181 4.5981 3.9781 2.31 1.4631 1.69 -5.0534 3.5534 4.5534 -1.2513 -0.4466 -1.4466 0.0534 0.5534 -0.9466 0.3581 1.5534 0.0534 -2.2018 1.3087 2.0534 -0.9466 2.0534 3.0534 -2.4081 -2.9462 3.0534 3.5534 -3.3586 -3.8967 -4.1029 4.5534 5.0534 0.3634 1.116 1.898 1.5013 1.7434 -1.2566 1.7434 -1.9466 -2.8183 3.3634 -3.4864 -4.3581 4.5534 5.1734 4.5534 5.5903 5.3634 4.5165 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 7 7 7 8 11 11 12 13 13 15 17 18 19 20 21 23 24 5 9 10 9 16 8 9 10 12 15 17 16 19 20 18 21 22 23 24 22 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 488 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 0 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 00000371E07B31000000000000000000000000000001600000003C608000000000005801FC00001F00080000000C0CC19F0E3FF6DE081400A20336676400928C2B3122A01DD8203EEC988D2E62C4F9DB84B42A6CC813CAE82790C0F00EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-b]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-b]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-b]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18FN3O2/c1-13-20-17(14-4-9-18(26-2)19(12-14)27-3)10-11-23-21(20)25(24-13)16-7-5-15(22)6-8-16/h4-12H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UAXQMJZKVKFZDQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.13830499 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18FN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C2=NC=CC(=C12)C3=CC(=C(C=C3)OC)OC)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C2=NC=CC(=C12)C3=CC(=C(C=C3)OC)OC)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.13830499 27 0 0 0 0 0 0 0 1 -1