66574501 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 17 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 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 7 7 8 8 8 9 9 10 11 12 13 13 13 14 14 15 16 16 18 18 20 20 21 21 22 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 17 15 25 19 26 24 29 6 11 13 10 12 17 9 10 11 12 14 17 30 16 18 31 32 15 33 19 19 34 20 21 22 35 23 36 24 37 24 38 27 39 40 28 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 8.3958 9.274 11.0479 3 6 6.5836 9.2619 7.5298 8.3958 7.5298 6.5836 9.2619 5 8.3798 9.2778 10.1719 8.3958 4.5 10.1799 3.5 5 3 4.5 3.5 8.406 11.9119 8.4022 12.7799 2 6.391 5.1077 4.4174 7.8393 10.7052 3.19 5.62 2.38 4.81 7.795 8.1962 11.5116 12.3086 9.0222 8.3998 7.7822 13.0878 13.318 12.472 2 1.38 2 -2.8009 2.7684 1.7442 -4.265 -0.8009 -1.6056 -1.3009 -0.3009 0.1991 -1.3009 0.0038 -0.3009 -0.8009 1.2406 1.7684 0.2059 -1.8009 -1.6669 1.2475 -1.6669 -2.533 -2.533 -3.399 -3.399 3.265 1.2409 4.265 1.7375 -4.265 0.5932 -0.1903 -0.5888 1.5444 -0.1102 -1.13 -2.533 -2.533 -3.9359 3.3703 2.6816 0.7675 0.7644 4.2674 4.885 4.2626 1.1994 2.0455 2.2756 -3.645 -4.265 -4.885 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 8 8 9 9 10 12 14 15 16 18 18 20 21 22 23 6 11 10 12 17 9 10 11 12 14 17 16 15 19 19 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 520 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000400000000000000000000000001600000003C6080000000000058B1FE00001E02080000000C0EE19E263EC6F2081400A20334674400928C2431B62018D8203EFE980D66E2C5F3DB96BC2AE6C819CAE807B0D0F30EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloranyl-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-7,8-diethoxy-2-p-anisyl-pyrazolo[3,4-c]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H22ClN3O3/c1-4-28-19-10-16-17-13-26(12-14-6-8-15(27-3)9-7-14)25-21(17)22(23)24-18(16)11-20(19)29-5-2/h6-11,13H,4-5,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KZLJGZJCMBCJEV-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 2021.10.14 411.1349693 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H22ClN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C2C(=C1)C3=CN(N=C3C(=N2)Cl)CC4=CC=C(C=C4)OC)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C2C(=C1)C3=CN(N=C3C(=N2)Cl)CC4=CC=C(C=C4)OC)OCC 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 2021.10.14 411.1349693 29 0 0 0 0 0 0 0 1 -1