16194379 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 52 53 54 55 8 8 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 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 12 12 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 29 29 30 30 31 32 32 32 34 34 34 13 21 32 23 51 33 55 33 9 13 15 8 11 36 14 10 12 35 11 14 13 16 17 18 19 20 21 37 22 38 24 25 26 39 27 40 23 23 41 29 42 30 43 28 44 28 45 33 31 46 31 47 48 34 49 50 52 53 54 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 9 6 10 12 35 3 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 52 53 54 55 7.3988 8.428 6.4717 2.62 2.62 7.12 9.6051 10.1887 7.7078 8.6588 8.6588 7.3988 7.7078 9.6051 6.12 8.0679 6.4206 9.9157 5.62 5.62 7.7589 6.1116 6.7807 9.2479 10.8942 4.62 4.62 4.12 9.5585 11.2049 10.537 8.119 3.12 8.7881 7.0954 9.7977 8.6744 6.0058 5.93 5.93 5.5052 8.6412 11.3083 4.31 4.31 9.1445 11.8116 10.7297 7.7373 7.5716 5.8653 9.2489 9.203 8.3274 2 -3.8258 2.1316 2.5475 -2.9318 -1.1998 -2.0658 -2.8705 -2.0658 -1.2568 -1.5658 -2.5658 -0.3057 -2.8748 -1.261 -2.0658 0.4374 -0.0978 -0.3105 -1.1998 -2.9318 1.3885 0.8533 1.5964 0.4338 -0.1043 -1.1998 -2.9318 -2.0658 1.3843 0.8462 1.5905 3.0827 -2.0658 3.8258 -1.1598 -3.4598 0.3085 -0.5585 -0.6628 -3.4687 0.9822 0.3059 -0.5658 -0.6628 -3.4687 1.8458 0.9741 2.1798 3.5713 2.7916 2.6764 3.411 4.2866 4.2407 -2.9318 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 10 10 12 12 15 15 16 17 18 18 19 20 21 22 24 25 26 27 29 30 8 11 14 12 11 14 16 17 19 20 21 22 24 25 26 27 23 23 29 30 28 28 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 736 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000162C000003060C000000016000001D400001E00180800000C2CE19E0632CE93630600AA0325F25800920C0027220018B921AEECD80D66B2C6F5DB96FD2BE4CE11CBF987BCD9F39E28000100000040005000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-ethoxy-4-hydroxy-phenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-ethoxy-4-oxidanyl-phenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-ethoxy-4-hydroxy-phenyl)-6-keto-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H21N3O5/c1-2-34-20-14-17(10-13-19(20)30)24-21-22(15-6-4-3-5-7-15)27-28-23(21)25(31)29(24)18-11-8-16(9-12-18)26(32)33/h3-14,24,30H,2H2,1H3,(H,27,28)(H,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TVOLFSJLDHOTOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.14812078 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H21N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2C4=CC=C(C=C4)C(=O)O)NN=C3C5=CC=CC=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2C4=CC=C(C=C4)C(=O)O)NN=C3C5=CC=CC=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.14812078 34 1 0 1 0 0 0 0 1 -1