53245569 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 10 10 10 12 13 13 13 14 14 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 31 31 31 32 32 32 30 17 31 18 32 7 9 12 6 11 15 8 14 11 16 13 33 34 11 12 15 35 19 36 37 17 38 20 18 39 18 21 22 23 24 25 40 26 41 27 42 28 43 29 44 29 45 30 46 30 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 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 52 53 54 2.3572 8.0641 6.2902 6.2781 3.5998 3.0162 6.2781 5.4121 7.1441 4.546 4.546 5.4121 7.1441 7.1881 3.5998 5.396 7.1961 6.2941 8.0102 3.2892 8.0102 8.8762 2.3107 3.957 8.8762 9.7422 2 3.6464 9.7422 2.6678 8.9282 5.4222 7.7547 7.3562 5.4121 6.5336 6.9321 7.7214 4.8555 7.4732 8.8762 1.8966 4.5637 8.8762 10.2791 1.3933 4.0604 10.2791 8.6161 9.4639 9.2402 5.7302 4.8841 5.1143 -4.3364 2.8156 3.8397 -0.2295 1.0752 0.2705 0.7705 1.2704 -0.7295 -0.2295 0.7705 -0.7295 -1.7296 1.2773 -0.5343 2.312 2.3189 2.8397 -2.2296 -1.4848 -3.2296 -1.7296 -1.691 -2.2291 -3.7296 -2.2296 -2.6415 -3.1796 -3.2296 -3.3858 2.3122 4.3364 -0.8372 -0.1469 -1.3496 -1.6219 -2.3122 0.9611 2.6157 -3.5396 -1.1096 -1.2296 -2.1012 -4.3496 -1.9196 -2.7694 -3.6411 -3.5396 1.7765 2.0002 2.848 4.8745 4.6443 3.7982 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 10 10 14 16 17 19 19 20 20 21 22 23 24 25 26 27 28 7 12 6 11 15 8 14 11 16 12 15 17 18 18 21 22 23 24 25 26 27 28 29 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 596 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31000000000000000000000000000001600000003C60C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-phenylethyl)pyrazolo[4,3-c]quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-phenylethyl)pyrazolo[4,3-c]quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-phenylethyl)pyrazolo[4,3-c]quinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-phenylethyl)pyrazolo[4,3-c]quinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-phenylethyl)pyrazolo[4,3-c]quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-5-phenethyl-pyrazolo[4,3-c]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H22FN3O2/c1-31-23-14-20-22(15-24(23)32-2)30(13-12-17-6-4-3-5-7-17)16-21-25(28-29-26(20)21)18-8-10-19(27)11-9-18/h3-11,14-16H,12-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AZDZGISZJHJSCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.16960512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H22FN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CCC4=CC=CC=C4)C5=CC=C(C=C5)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CCC4=CC=CC=C4)C5=CC=C(C=C5)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.16960512 32 0 0 0 0 0 0 0 1 -1