37015 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 13 14 15 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 18 20 18 7 9 26 5 11 15 14 11 16 8 12 11 14 10 22 23 13 24 25 16 18 17 27 28 29 19 30 31 32 33 34 35 36 37 38 21 39 40 41 42 43 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 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 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 3.732 4.5981 6.3301 8.1424 8.726 6.3301 6.3301 7.1962 5.4641 5.4641 7.1962 5.4641 4.5981 8.1424 8.453 5.4641 4.5981 4.5981 9.4315 2.866 2 4.8535 5.252 6.0747 5.6762 6.8671 3.9875 4.386 8.335 7.8392 8.4325 4.9272 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 -1.5193 -2.5193 -0.5193 -1.0193 0.9807 1.9807 -2.0193 -1.0193 2.4807 -0.7145 -3.2745 -2.0193 3.4807 -0.5193 -3.4807 -0.5193 -1.0193 1.0884 0.3981 1.8731 2.5633 0.7907 2.5884 1.8981 -0.1252 -3.3619 -3.8942 -2.3293 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 6 6 7 7 8 8 12 5 11 14 11 16 8 12 11 14 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 340 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 00000371E073B0000000000000000000000000000001600000002C000000000000005801F800001E00180000000C08E19B062FF8DEC81400AA0216F76C0092842B3580A015D8A1284CD8882EFAC0FCD986B5886ED803C8E9E69811020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(butylamino)-1-ethyl-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-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-ethylpyrazolo[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-ethylpyrazolo[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-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-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IQNQAOGGWGCROX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 290.17427596 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H22N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 290.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C2C=NN(C2=NC=C1C(=O)OCC)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C2C=NN(C2=NC=C1C(=O)OCC)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 2021.10.14 290.17427596 21 0 0 0 0 0 0 0 1 -1