2136908 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 48 49 50 51 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 6 6 6 6 1 1 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 5 6 7 7 8 8 9 9 9 11 11 11 12 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 29 30 30 30 31 31 31 26 17 30 18 31 7 11 12 6 10 13 8 14 10 15 10 12 13 16 32 33 34 19 17 35 18 36 20 21 18 22 23 24 37 25 38 27 39 28 40 26 41 26 42 29 43 29 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 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 46 47 48 49 50 51 7.1441 8.0641 6.2902 6.2781 3.5998 3.0162 6.2781 5.4121 4.546 4.546 7.1441 5.4121 3.5998 7.1881 5.396 7.1441 7.1961 6.2941 3.2892 6.2781 8.0102 2.3107 3.957 6.2781 8.0102 7.1441 2 3.6464 2.6678 8.9282 5.4222 7.7547 7.3562 5.4121 7.7214 4.8555 5.7412 8.5471 1.8966 4.5637 5.7412 8.5471 1.3933 4.0604 2.4752 8.6161 9.4639 9.2402 5.7302 4.8841 5.1143 -4.533 3.0122 4.0363 -0.033 1.2718 0.467 0.967 1.467 -0.033 0.967 -0.533 -0.533 -0.3377 1.4739 2.5086 -1.533 2.5155 3.0363 -1.2882 -2.033 -2.033 -1.4944 -2.0325 -3.033 -3.033 -3.533 -2.445 -2.983 -3.1892 2.5088 4.533 -0.6406 0.0497 -1.153 1.1577 2.8123 -1.723 -1.723 -1.033 -1.9046 -3.343 -3.343 -2.5728 -3.4445 -3.7786 1.9731 2.1968 3.0446 5.0711 4.8409 3.9948 8 8 8 8 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 5 6 7 7 8 8 9 9 14 15 16 16 17 19 19 20 21 22 23 24 25 27 28 7 12 6 10 13 8 14 10 15 12 13 17 18 20 21 18 22 23 24 25 27 28 26 26 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 581 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31000000000000000000000000000001600000003C60C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-fluorophenyl)methyl]-7,8-dimethoxy-3-phenyl-pyrazolo[4,3-c]quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-fluorophenyl)methyl]-7,8-dimethoxy-3-phenylpyrazolo[4,3-c]quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-fluorophenyl)methyl]-7,8-dimethoxy-3-phenylpyrazolo[4,3-c]quinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-fluorophenyl)methyl]-7,8-dimethoxy-3-phenylpyrazolo[4,3-c]quinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-fluorophenyl)methyl]-7,8-dimethoxy-3-phenyl-pyrazolo[4,3-c]quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorobenzyl)-7,8-dimethoxy-3-phenyl-pyrazolo[4,3-c]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H20FN3O2/c1-30-22-12-19-21(13-23(22)31-2)29(14-16-8-10-18(26)11-9-16)15-20-24(27-28-25(19)20)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PIEBCCMZZPDSTM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.15395505 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H20FN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CC4=CC=C(C=C4)F)C5=CC=CC=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CC4=CC=C(C=C4)F)C5=CC=CC=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.15395505 31 0 0 0 0 0 0 0 1 -1