2136884 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 23 23 24 24 24 25 26 27 27 27 28 28 29 29 30 31 31 31 32 32 32 33 33 33 22 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 29 41 25 26 27 42 43 31 44 45 30 46 30 47 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 1 2 2 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 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 6.0334 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 2.932 4.5783 6.8994 8.6315 3.2892 2.6213 4.2677 2.9785 6.8994 8.6315 7.7654 2 9.5495 6.0436 6.0334 8.376 7.9775 8.3427 5.4769 2.5179 5.185 9.1684 2.0146 4.6817 2.9991 3.5923 6.3625 9.1684 7.7654 1.8721 1.3933 2.1279 9.2374 10.0852 9.8616 6.3515 5.5054 5.7356 -1.6264 2.9187 3.9428 -0.1264 1.1783 0.3736 0.8736 1.3736 -0.1264 0.8736 -0.6264 -0.6264 -0.4312 1.3804 2.4151 -1.6264 -1.3817 2.422 2.9428 -1.5879 -2.126 -2.1264 -2.1264 -3.2827 -2.5384 -3.0765 -4.2332 -3.1264 -3.1264 -3.6264 -4.4395 2.4153 4.4395 -1.2464 -0.7341 -0.0438 1.0642 2.7188 -1.1264 -1.9981 -1.8164 -2.6663 -3.538 -4.8529 -4.3206 -3.4364 -3.4364 -4.2464 -3.8328 -4.5673 -5.0462 1.8796 2.1033 2.9511 4.9776 4.7474 3.9014 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 2021.10.14 631 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-[(2-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-[(2-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-[(2-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-[(2-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-[(2-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-(2-fluorobenzyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H24FN3O2/c1-4-17-9-11-18(12-10-17)26-21-16-31(15-19-7-5-6-8-22(19)28)23-14-25(33-3)24(32-2)13-20(23)27(21)30-29-26/h5-14,16H,4,15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OUQNMYIPUZNHNU-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=CC=C5F 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=CC=C5F 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