20868745 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 55 56 57 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 6 1 1 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 17 18 20 20 21 21 22 22 23 23 24 24 24 25 26 27 27 27 28 28 29 29 31 31 31 32 32 32 33 33 33 30 18 32 19 33 7 11 12 6 10 13 8 14 10 15 10 11 13 34 16 35 36 17 18 37 19 38 22 23 20 21 19 25 39 26 40 28 41 29 42 25 26 27 43 44 31 45 46 30 47 30 48 49 50 51 52 53 54 55 56 57 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 1 2 1 1 2 1 1 1 2 1 2 1 1 1 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 55 56 57 7.7654 8.6854 6.9115 6.8994 4.2212 3.6376 6.8994 6.0334 5.1674 5.1674 6.0334 7.7654 4.2212 7.8094 6.0173 7.7654 3.9105 7.8175 6.9154 4.5783 2.932 8.6315 6.8994 3.2892 4.2677 2.6213 2.9785 8.6315 6.8994 7.7654 2 9.5495 6.0436 6.0334 8.376 7.9775 8.3427 5.4769 5.185 2.5179 9.1684 6.3625 4.6817 2.0146 2.9991 3.5923 9.1684 6.3625 1.8721 1.3933 2.1279 9.2374 10.0852 9.8616 6.3515 5.5054 5.7356 -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 -1.2882 2.5155 3.0363 -2.0325 -1.4944 -2.033 -2.033 -3.1892 -2.983 -2.445 -4.1398 -3.033 -3.033 -3.533 -4.346 2.5088 4.533 -1.153 -0.6406 0.0497 1.1577 2.8123 -1.9046 -1.033 -1.723 -1.723 -3.4445 -2.5728 -4.7594 -4.2271 -3.343 -3.343 -3.7393 -4.4738 -4.9527 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 17 18 20 21 22 23 24 24 28 29 7 11 6 10 13 8 14 10 15 11 13 18 19 22 23 20 21 19 25 26 28 29 25 26 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 623 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 6 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 3-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-7,8-dimethoxy-pyrazolo[4,3-c]quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-7,8-dimethoxypyrazolo[4,3-c]quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-7,8-dimethoxypyrazolo[4,3-c]quinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-7,8-dimethoxypyrazolo[4,3-c]quinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-7,8-dimethoxy-pyrazolo[4,3-c]quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-ethylphenyl)-5-(4-fluorobenzyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H24FN3O2/c1-4-17-5-9-19(10-6-17)26-22-16-31(15-18-7-11-20(28)12-8-18)23-14-25(33-3)24(32-2)13-21(23)27(22)30-29-26/h5-14,16H,4,15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GNDWKTSWDLCALH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.18525518 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H24FN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=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 CCC1=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 2021.10.14 441.18525518 33 0 0 0 0 0 0 0 1 -1