53481942 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 10 10 10 12 13 13 14 14 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 25 25 25 26 26 27 27 28 28 28 29 29 30 30 32 32 32 33 33 33 31 18 32 19 33 7 9 12 6 11 15 8 14 11 16 13 34 35 11 12 15 36 17 20 18 37 21 19 38 22 25 19 24 39 26 27 23 40 24 28 41 42 43 44 29 45 30 46 47 48 49 31 50 31 51 52 53 54 55 56 57 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 55 56 57 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 6.2781 7.1961 6.2941 8.0102 3.2892 6.2781 7.1441 8.0102 5.4121 2.3107 3.957 7.1441 2 3.6464 2.6678 8.9282 5.4222 7.7547 7.3562 5.4121 7.7214 4.8555 8.5471 5.7412 8.5471 5.7221 4.8751 5.1021 1.8966 4.5637 6.5241 7.1441 7.7641 1.3933 4.0604 8.6161 9.4639 9.2402 5.7302 4.8841 5.1143 -4.1398 3.0122 4.0363 -0.033 1.2718 0.467 0.967 1.467 -0.533 -0.033 0.967 -0.533 -1.533 1.4739 -0.3377 2.5086 -2.033 2.5155 3.0363 -2.033 -1.2882 -3.033 -3.533 -3.033 -1.533 -1.4944 -2.0325 -4.533 -2.445 -2.983 -3.1892 2.5088 4.533 -0.6406 0.0497 -1.153 1.1577 2.8123 -1.723 -3.343 -3.343 -0.996 -1.223 -2.0699 -1.033 -1.9046 -4.533 -5.153 -4.533 -2.5728 -3.4445 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 10 10 13 13 14 16 17 18 20 21 21 22 23 26 27 29 30 7 12 6 11 15 8 14 11 16 12 15 17 20 18 19 22 19 24 26 27 23 24 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 645 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31000000000000000000000000000001600000003C60C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30EE040030200124000C080060400248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,4-dimethylbenzyl)-3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H24FN3O2/c1-16-5-6-19(17(2)11-16)14-31-15-22-26(18-7-9-20(28)10-8-18)29-30-27(22)21-12-24(32-3)25(33-4)13-23(21)31/h5-13,15H,14H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DCGNYIXSTGLGSD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.18525518 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H24FN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F)C 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 2021.05.07 441.18525518 33 0 0 0 0 0 0 0 1 -1