2136930 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 9 8 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 5 5 5 6 6 7 8 8 9 9 10 10 10 12 12 12 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 31 31 31 32 32 32 33 33 33 30 18 31 19 32 25 33 8 12 13 7 11 14 9 15 11 16 11 13 14 17 34 35 36 20 18 37 19 38 21 22 19 23 24 25 39 26 40 28 41 29 42 27 27 43 44 30 45 30 46 47 48 49 50 51 52 53 54 55 1 1 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 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 2.3572 8.0641 6.2902 5.4121 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 2.3107 3.957 6.2781 8.0102 7.1441 2 3.6464 2.6678 8.9282 5.4222 5.4121 7.7547 7.3562 5.4121 7.7214 4.8555 5.7412 8.5471 1.8966 4.5637 8.5471 7.1441 1.3933 4.0604 8.6161 9.4639 9.2402 5.7302 4.8841 5.1143 4.7921 5.4121 6.0321 -4.1398 3.0122 4.0363 -3.533 -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 -1.4944 -2.0325 -3.033 -3.033 -3.533 -2.445 -2.983 -3.1892 2.5088 4.533 -4.533 -0.6406 0.0497 -1.153 1.1577 2.8123 -1.723 -1.723 -1.033 -1.9046 -3.343 -4.153 -2.5728 -3.4445 1.9731 2.1968 3.0446 5.0711 4.8409 3.9948 -4.533 -5.153 -4.533 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 5 5 6 6 7 8 8 9 9 10 10 15 16 17 17 18 20 20 21 22 23 24 25 26 28 29 8 13 7 11 14 9 15 11 16 13 14 18 19 21 22 19 23 24 25 26 28 29 27 27 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07B31000000000000000000000000000001600000003C60C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-7,8-dimethoxy-5-[(3-methoxyphenyl)methyl]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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]pyrazolo[4,3-c]quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-5-m-anisyl-7,8-dimethoxy-pyrazolo[4,3-c]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H22FN3O3/c1-31-19-6-4-5-16(11-19)14-30-15-21-25(17-7-9-18(27)10-8-17)28-29-26(21)20-12-23(32-2)24(33-3)13-22(20)30/h4-13,15H,14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OKPFQQDPIQBUNX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.16451973 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H22FN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=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 COC1=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 58.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.16451973 33 0 0 0 0 0 0 0 1 -1