2136917 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 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 26 27 27 27 28 28 29 29 31 31 31 32 32 32 30 17 31 18 32 7 11 12 6 10 13 8 14 10 15 10 12 13 16 33 34 35 19 17 36 18 37 20 21 18 24 25 22 38 23 39 26 27 26 40 28 41 29 42 43 44 45 46 30 47 30 48 49 50 51 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 1 2 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 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 6.2781 8.0102 3.957 2.3107 7.1441 5.4121 3.6464 2 2.6678 8.9282 5.4222 7.7547 7.3562 5.4121 7.7214 4.8555 5.7412 8.5471 8.5471 4.5637 1.8966 7.1441 5.1021 4.8751 5.7221 4.0604 1.3933 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 -0.2295 0.7705 -0.7295 -0.7295 -0.5343 1.2773 2.312 -1.7296 2.3189 2.8397 -1.4848 -2.2296 -2.2296 -3.2296 -3.2296 -2.2291 -1.691 -3.7296 -3.7296 -3.1796 -2.6415 -3.3858 2.3122 4.3364 -0.8372 -0.1469 -1.3496 0.9611 2.6157 -1.9196 -1.9196 -3.5396 -2.1012 -1.2296 -4.3496 -3.1926 -4.0396 -4.2665 -3.6411 -2.7694 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 9 9 14 15 16 16 17 19 19 20 21 22 23 24 25 28 29 7 12 6 10 13 8 14 10 15 12 13 17 18 20 21 18 24 25 22 23 26 26 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 616 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 00000371E07B31000000000000000000000000000001600000003C60C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E20400302000240004080060400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-7,8-dimethoxy-5-(m-tolylmethyl)pyrazolo[4,3-c]quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-7,8-dimethoxy-5-[(3-methylphenyl)methyl]pyrazolo[4,3-c]quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-7,8-dimethoxy-5-[(3-methylphenyl)methyl]pyrazolo[4,3-c]quinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-7,8-dimethoxy-5-[(3-methylphenyl)methyl]pyrazolo[4,3-c]quinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-7,8-dimethoxy-5-[(3-methylphenyl)methyl]pyrazolo[4,3-c]quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-7,8-dimethoxy-5-(3-methylbenzyl)pyrazolo[4,3-c]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H22FN3O2/c1-16-5-4-6-17(11-16)14-30-15-21-25(18-7-9-19(27)10-8-18)28-29-26(21)20-12-23(31-2)24(32-3)13-22(20)30/h4-13,15H,14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NYTUWWIBPCHWPE-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(=CC=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=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