5522 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 7 7 7 7 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 1 1 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 10 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 21 17 7 10 25 6 9 16 9 13 14 8 11 9 14 12 23 24 13 17 15 26 27 18 28 19 29 30 20 31 32 33 34 35 36 37 38 39 40 41 22 42 43 44 45 46 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 46 3.732 4.5981 6.3301 8.1424 6.3301 8.726 6.3301 7.1962 7.1962 5.4641 5.4641 5.4641 5.4641 8.1424 4.5981 8.453 4.5981 4.5981 4.5981 9.4315 2.866 2 4.8535 5.252 6.8671 6.0747 5.6762 8.335 3.9875 4.386 7.8392 8.4325 4.2881 4.0611 4.9081 5.2181 4.5981 3.9781 9.3037 10.0382 9.5594 3.2646 2.4675 1.69 1.4631 2.31 -1.0193 0.4807 0.4807 -2.324 -2.5193 -1.5193 -0.5193 -1.0193 -2.0193 0.9807 -1.0193 1.9807 -2.0193 -0.7145 2.4807 -3.2745 -0.5193 -2.5193 3.4807 -3.4807 -0.5193 -1.0193 1.0884 0.3981 0.7907 1.8731 2.5633 -0.1252 2.5884 1.8981 -3.3619 -3.8942 -1.9823 -2.8293 -3.0562 3.4807 4.1007 3.4807 -4.0874 -3.6086 -2.8741 -0.0443 -0.0443 -0.4823 -1.3293 -1.5562 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 7 8 8 11 6 9 9 13 14 8 11 9 14 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000002C000000000000005801F800001E00180000000C08E19F062FF8DEC81400AA0316F76C0092842B2580A015D8A1384CD8882EFAC0FCD986B5886ED803C8E9679811020E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(butylamino)-1-ethyl-6-methyl-pyrazolo[3,4-b]pyridine-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(butylamino)-1-ethyl-6-methyl-5-pyrazolo[3,4-b]pyridinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(butylamino)-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(butylamino)-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(butylamino)-1-ethyl-6-methyl-pyrazolo[3,4-b]pyridine-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(butylamino)-1-ethyl-6-methyl-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PCTRYMLLRKWXGF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.18992602 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H24N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.18992602 22 0 0 0 0 0 0 0 1 -1