2137215 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 22 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 30 32 32 32 33 33 33 31 18 32 19 33 7 11 12 6 10 13 8 14 10 15 10 11 13 34 17 35 36 16 18 37 19 38 20 21 24 25 19 22 39 26 40 23 27 26 30 28 41 29 42 43 44 45 46 31 47 31 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 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 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 56 57 8.1226 9.0426 7.2687 7.2566 4.5783 3.9947 7.2566 6.3906 5.5246 5.5246 6.3906 8.1226 4.5783 8.1666 6.3745 4.2677 8.1226 8.1746 7.2726 3.2892 4.9355 2.9785 3.6464 8.9887 7.2566 4.6249 2 8.9887 7.2566 3.3357 8.1226 9.9067 6.4008 6.3906 8.7332 8.3347 8.6999 5.834 2.8751 5.5422 9.5256 6.7197 5.0389 1.8721 1.3933 2.1279 9.5256 6.7197 2.7464 3.1431 3.925 9.5946 10.4424 10.2187 6.7087 5.8626 6.0928 -4.533 3.0122 4.0363 -0.033 1.2718 0.467 0.967 1.467 -0.033 0.967 -0.533 -0.533 -0.3377 1.4739 2.5086 -1.2882 -1.533 2.5155 3.0363 -1.4944 -2.0325 -2.445 -3.1892 -2.033 -2.033 -2.983 -2.6512 -3.033 -3.033 -4.1398 -3.533 2.5088 4.533 -1.153 -0.6406 0.0497 1.1577 2.8123 -1.033 -1.9046 -1.723 -1.723 -3.4445 -2.0445 -2.779 -3.2578 -3.343 -3.343 -3.9472 -4.7291 -4.3324 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 9 9 14 15 16 16 17 17 18 20 21 22 23 24 25 28 29 7 11 6 10 13 8 14 10 15 11 13 18 19 20 21 24 25 19 22 26 23 26 28 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 645 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 00000371E07B31000000000000000000000000000001600000003C60C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30EE040030200124000C080060400248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dimethylphenyl)-5-[(4-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-(3,4-dimethylphenyl)-5-[(4-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-(3,4-dimethylphenyl)-5-[(4-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-(3,4-dimethylphenyl)-5-[(4-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-(3,4-dimethylphenyl)-5-[(4-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-(3,4-dimethylphenyl)-5-(4-fluorobenzyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H24FN3O2/c1-16-5-8-19(11-17(16)2)26-22-15-31(14-18-6-9-20(28)10-7-18)23-13-25(33-4)24(32-3)12-21(23)27(22)30-29-26/h5-13,15H,14H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YHPKIXPRAYOIAT-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 CC1=C(C=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC=C(C=C5)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC=C(C=C5)F)C 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