53316317 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 9 8 7 7 7 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 2 2 3 3 3 4 5 5 6 6 6 8 8 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 25 25 25 24 19 25 4 7 11 9 7 14 7 8 9 10 12 13 15 16 17 18 14 26 27 28 29 30 19 31 20 32 22 33 23 34 21 21 35 36 24 37 24 38 39 40 41 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 6.787 2 5.5443 6.1279 3.732 4.5981 4.5981 3.732 5.5443 3.732 5.855 2.866 5.855 2.866 2.866 4.5981 6.8335 5.1871 2.866 4.5981 3.732 7.1441 5.4978 6.4763 2 2.3291 6.4443 6.0476 5.2656 2.3291 2.3291 5.135 7.2475 4.5804 5.135 3.732 7.7508 5.0837 2.62 2 1.38 -4.8034 3.8034 -1.0013 -0.1966 -1.1966 0.3034 -0.6966 0.8034 0.6081 1.8034 -1.9518 0.3034 1.5587 -0.6966 2.3034 2.3034 -2.1581 -2.6962 3.3034 3.3034 3.8034 -3.1086 -3.6467 -3.8529 4.8034 0.6134 1.366 2.148 1.7513 -1.0066 1.9934 1.9934 -1.6966 -2.5683 3.6134 4.4234 -3.2364 -4.1081 4.8034 5.4234 4.8034 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 5 5 6 6 6 8 10 10 11 11 12 15 16 17 18 19 20 22 23 4 7 9 7 14 7 8 9 12 15 16 17 18 14 19 20 22 23 21 21 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 443 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 0 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 00000371E07B21000000000000000000000000000001600000003C608000000000005801FC00001F00080000000C0CC19F0E3FF6DE081400A20336676400928C2B3122A01DD8203E6C988C2E62C4F9DB84B4286CC813C8E82790C0F00E80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-pyrazolo[3,4-b]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-pyrazolo[3,4-b]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-pyrazolo[3,4-b]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16FN3O/c1-13-19-18(14-4-3-5-17(12-14)25-2)10-11-22-20(19)24(23-13)16-8-6-15(21)7-9-16/h3-12H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MXFYTHCODVRANR-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 2021.05.07 333.12774030 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16FN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C2=NC=CC(=C12)C3=CC(=CC=C3)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(=CC=C3)OC)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.12774030 25 0 0 0 0 0 0 0 1 -1