56592003 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 9 8 8 7 7 7 7 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 2 2 3 3 4 4 4 5 6 6 7 8 8 8 9 10 10 11 12 13 13 13 14 15 15 16 16 17 17 18 20 20 20 21 22 22 23 23 24 24 25 26 26 26 27 27 27 21 18 26 19 27 5 9 13 11 12 14 28 9 10 11 14 12 16 15 17 20 29 30 31 21 22 18 32 19 33 19 34 35 36 23 24 37 25 38 25 39 28 40 41 42 43 44 45 1 1 1 1 1 1 1 1 2 1 2 3 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 2 6.6474 8.4213 3.957 3.3734 6.6353 2.4037 4.9032 4.9032 5.7693 3.957 6.6353 3.6464 5.7693 3.6464 5.7532 7.5453 6.6512 7.5533 2.6678 2.6678 4.3142 2.3572 4.0035 3.025 7.5115 9.2854 2.7144 3.6669 4.2602 5.7693 5.2127 8.0786 2.54 2.0612 2.7957 4.9209 1.7505 4.4176 7.8235 8.0472 7.1994 8.9733 9.8211 9.5974 -0.5808 1.7713 0.7472 -2.6027 -1.7979 -2.2979 3.7594 -1.2979 -2.2979 -0.7979 -0.9932 -1.2979 -3.5532 -2.7979 -0.0427 0.2436 -0.7911 0.7713 0.2505 -3.7594 0.1635 0.7016 1.1141 1.6521 1.8584 2.2747 0.2438 2.8089 -4.1728 -3.6405 -3.4179 0.5473 -1.1073 -3.1527 -3.8873 -4.3661 0.5738 1.2419 2.1136 1.7389 2.5867 2.8104 -0.2919 -0.0682 0.7796 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 8 8 8 9 10 10 12 15 15 16 17 18 21 22 23 24 5 9 11 12 14 9 10 11 14 12 16 17 21 22 18 19 19 23 24 25 25 0 Compound Canonicalized 5 2012.01.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1000000000000000000000000000001600000003C6080000000000058B1FE00001F00080000000C0CC19E0E3EC6F2081400B20734674400B28C2431B22018D8203EFC980DE6E2C4F1DB94B42A66C819CAE80FB0D0F30EE040010200024000C080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-ethyl-7,8-dimethoxy-pyrazolo[3,4-c]quinolin-1-yl)-3-fluoro-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-ethyl-7,8-dimethoxy-1-pyrazolo[3,4-c]quinolinyl)-3-fluorobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-ethyl-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl)-3-fluorobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-ethyl-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl)-3-fluorobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-ethyl-7,8-dimethoxy-pyrazolo[3,4-c]quinolin-1-yl)-3-fluoranyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-ethyl-7,8-dimethoxy-pyrazolo[3,4-c]quinolin-1-yl)-3-fluoro-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17FN4O2/c1-4-26-17-11-24-16-9-19(28-3)18(27-2)8-14(16)20(17)21(25-26)13-6-5-12(10-23)7-15(13)22/h5-9,11H,4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ABANOPSXYIRGHW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.13355396 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17FN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)C4=C(C=C(C=C4)C#N)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)C4=C(C=C(C=C4)C#N)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.13355396 28 0 0 0 0 0 0 0 1 -1