20868742 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 52 53 54 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 6 1 1 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 12 12 12 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 27 28 28 30 30 30 31 31 31 32 32 32 29 17 30 18 32 7 11 12 6 10 13 8 14 10 15 10 11 13 33 16 34 35 19 17 36 18 37 20 21 18 22 23 27 38 28 39 25 40 26 41 25 26 31 42 43 29 44 29 45 49 50 51 46 47 48 52 53 54 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 1 2 1 1 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 52 53 54 7.1441 8.0641 6.2902 6.2781 3.5998 3.0162 6.2781 5.4121 4.546 4.546 5.4121 7.1441 3.5998 7.1881 5.396 7.1441 7.1961 6.2941 3.2892 8.0102 6.2781 3.957 2.3107 2.6678 3.6464 2 8.0102 6.2781 7.1441 8.9282 2.3572 5.4222 5.4121 7.7547 7.3562 7.7214 4.8555 8.5471 5.7412 4.5637 1.8966 4.0604 1.3933 8.5471 5.7412 1.7679 2.1646 2.9465 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 -2.0325 -1.4944 -3.1892 -2.983 -2.445 -3.033 -3.033 -3.533 2.5088 -4.1398 4.533 -1.153 -0.6406 0.0497 1.1577 2.8123 -1.723 -1.723 -1.9046 -1.033 -3.4445 -2.5728 -3.343 -3.343 -3.9472 -4.7291 -4.3324 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 24 27 28 7 11 6 10 13 8 14 10 15 11 13 17 18 20 21 18 22 23 27 28 25 26 25 26 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 608 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 00000371E07B31000000000000000000000000000001600000003C60C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E6040010200024000C080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-fluorophenyl)methyl]-7,8-dimethoxy-3-(p-tolyl)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-(4-methylphenyl)pyrazolo[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-(4-methylphenyl)pyrazolo[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-(4-methylphenyl)pyrazolo[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-(4-methylphenyl)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-(p-tolyl)pyrazolo[4,3-c]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H22FN3O2/c1-16-4-8-18(9-5-16)25-21-15-30(14-17-6-10-19(27)11-7-17)22-13-24(32-3)23(31-2)12-20(22)26(21)29-28-25/h4-13,15H,14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UMUYNYFFTQSTTL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.16960512 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H22FN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC=C(C=C5)F 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 2021.10.14 427.16960512 32 0 0 0 0 0 0 0 1 -1