53316411 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 26 26 26 27 27 27 20 26 21 27 25 5 8 11 9 28 8 15 8 9 10 13 12 14 16 17 18 19 29 30 31 15 32 33 20 34 22 35 21 36 23 37 24 25 24 38 25 39 40 41 42 43 44 45 46 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 10 7 14 12 19 18 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 43 44 45 46 5.696 2.866 4.5981 6.4103 6.9939 4.5981 5.4641 5.4641 6.4103 4.5981 6.721 4.5981 6.721 3.732 3.732 6.0531 7.6995 3.732 5.4641 6.3638 3.732 8.0102 5.4641 7.3423 4.5981 6.0066 2 7.6139 7.3103 6.9136 6.1317 3.1951 3.1951 5.4465 8.1136 3.1951 6.001 8.6168 6.001 7.5349 5.4173 6.1992 6.5959 1.69 1.4631 2.31 -4.1219 4.0724 5.0724 -0.7323 0.0724 -0.9276 0.5724 -0.4276 0.8772 1.0724 -1.6828 2.0724 1.8277 0.5724 -0.4276 -2.4271 -1.889 2.5724 2.5724 -3.3776 3.5724 -2.8395 3.5724 -3.5838 4.0724 -5.0724 3.5724 0.0724 1.6351 2.417 2.0203 0.8824 -0.7376 -2.2992 -1.4276 2.2624 2.2624 -2.9674 3.8824 -4.1732 -5.2651 -5.6618 -4.8798 4.1094 3.2624 3.0355 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 11 11 14 16 17 20 22 8 15 8 10 14 16 17 15 20 22 24 24 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 845 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 00000371E07B3000000000000000000000000000000100000000304080000000000040010000001E00180000000C0CC1900633C682620400A802A6766402820C0121220019A800666CD80C2622C4B99F84302866D019C8E9879050030000000002000000000000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-methoxy-4-[1-(3-methoxyphenyl)-3-methyl-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-[1-(3-methoxyphenyl)-3-methyl-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-[1-(3-methoxyphenyl)-3-methyl-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-[1-(3-methoxyphenyl)-3-methyl-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-[1-(3-methoxyphenyl)-3-methyl-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-[1-(3-methoxyphenyl)-3-methyl-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/C21H19N3O3/c1-13-20-17(14-7-8-18(25)19(11-14)27-3)9-10-22-21(20)24(23-13)15-5-4-6-16(12-15)26-2/h4-12,23H,1-3H3/b17-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AHVIYKJRFKPYBW-SAPNQHFASA-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 2021.05.07 361.14264148 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.4 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)OC 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)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.14264148 27 0 0 0 1 1 0 0 1 -1