53316316 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 24 25 25 25 19 25 23 4 7 10 8 26 7 14 7 8 9 13 11 12 17 18 15 16 14 27 28 29 30 31 19 32 20 33 21 34 22 35 23 23 36 24 37 24 38 39 40 41 42 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 9 6 12 11 16 15 2 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 2.866 4.5981 6.4103 6.9939 4.5981 5.4641 5.4641 6.4103 4.5981 6.721 4.5981 3.732 6.721 3.732 3.732 5.4641 6.0531 7.6995 3.732 5.4641 6.3638 8.0102 4.5981 7.3423 2 7.6139 3.1951 7.3103 6.9136 6.1317 3.1951 3.1951 6.001 5.4465 8.1136 6.001 5.9497 8.6168 7.5349 1.69 1.4631 2.31 3.3282 4.3282 -1.4766 -0.6719 -1.6718 -0.1719 -1.1718 0.1329 0.3281 -2.4271 1.3282 -0.1719 1.0834 -1.1718 1.8282 1.8282 -3.1714 -2.6333 2.8282 2.8282 -4.1219 -3.5838 3.3282 -4.3282 2.8282 -0.6719 0.1381 0.8908 1.6727 1.276 -1.4818 1.5182 1.5182 -3.0436 -2.1719 3.1382 -4.5834 -3.7117 -4.9175 3.3651 2.5182 2.2912 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 10 10 12 17 18 21 22 7 14 7 9 12 17 18 14 21 22 24 24 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 790 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000100000000304080000000000040010000001E00180000000C0CC1900633C082620400A802A6766402820C0121220019A8006064D8082022C0999584200860D000C8C9871000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene)-1-cyclohexa-2,5-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>E</I>)-2-methoxy-4-(3-methyl-1-phenyl-2<I>H</I>-pyrazolo[3,4-b]pyridin-4-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene)cyclohexa-2,5-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17N3O2/c1-13-19-16(14-8-9-17(24)18(12-14)25-2)10-11-21-20(19)23(22-13)15-6-4-3-5-7-15/h3-12,22H,1-2H3/b16-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BPVMYZMNKDHBNI-JQIJEIRASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C3C=CC(=O)C(=C3)OC)C=CN=C2N(N1)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2/C(=C/3\C=CC(=O)C(=C3)OC)/C=CN=C2N(N1)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.132076794 25 0 0 0 1 1 0 0 1 -1