53301969 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 9 8 8 7 7 7 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 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 18 18 19 19 20 20 21 21 23 23 23 24 24 24 22 16 23 17 24 5 7 26 10 11 13 8 9 11 12 10 13 14 15 16 25 27 18 19 17 28 17 20 29 21 30 22 31 22 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 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 2.3572 6.2902 8.0641 3.5998 3.0162 6.2781 4.546 5.4121 4.546 3.5998 6.2781 5.396 5.4121 3.2892 7.1881 6.2941 7.1961 2.3107 3.957 2 3.6464 2.6678 5.4222 8.9282 4.8555 3.4072 5.4121 7.7214 1.8966 4.5637 1.3933 4.0604 5.7302 4.8841 5.1143 8.6161 9.4639 9.2402 -4.3364 3.8397 2.8156 1.0752 0.2705 -0.2295 0.7705 1.2704 -0.2295 -0.5343 0.7705 2.312 -0.7295 -1.4848 1.2773 2.8397 2.3189 -1.691 -2.2291 -2.6415 -3.1796 -3.3858 4.3364 2.3122 2.6157 1.6645 -1.3496 0.9611 -1.2296 -2.1012 -2.7694 -3.6411 4.8745 4.6443 3.7982 1.7765 2.0002 2.848 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 7 7 8 8 9 9 11 12 14 14 15 16 18 19 20 21 5 7 10 11 13 8 9 11 12 10 13 15 16 18 19 17 17 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 433 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B31000000000000000000000000000001600000003C6080000000000058B1FE00001F00180000000C0CC19E0E3EC6F26B1400A20334674400928C2031222018F9203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-1H-pyrazolo[4,3-c]quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-1H-pyrazolo[4,3-c]quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-1<I>H</I>-pyrazolo[4,3-c]quinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-1H-pyrazolo[4,3-c]quinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-1H-pyrazolo[4,3-c]quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-7,8-dimethoxy-1H-pyrazolo[4,3-c]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14FN3O2/c1-23-15-7-12-14(8-16(15)24-2)20-9-13-17(21-22-18(12)13)10-3-5-11(19)6-4-10/h3-9H,1-2H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NVZIAESSSOIALA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.10700486 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14FN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C3=C(C=N2)C(=NN3)C4=CC=C(C=C4)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C3=C(C=N2)C(=NN3)C4=CC=C(C=C4)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.10700486 24 0 0 0 0 0 0 0 1 -1