205958 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 8 8 7 7 7 7 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 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 11 44 14 18 7 9 31 8 10 32 6 12 17 13 8 24 25 26 27 11 28 29 12 13 14 30 15 16 33 34 35 36 37 38 39 40 41 42 43 19 20 21 45 22 46 23 47 23 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 11 1 9 14 30 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 2.866 2.866 4.5981 6.3301 5.8301 6.8301 5.4641 5.4641 4.5981 6.3301 3.732 5.5211 7.1391 3.732 4.57 8.0902 5.2423 2.866 3.732 2 3.732 2 2.866 5.6762 6.0747 5.252 4.8535 4.8101 5.2087 3.732 4.0611 6.8671 3.9441 4.3426 4.3785 3.9804 4.7616 7.8986 8.6799 8.2818 5.7439 4.8779 4.7408 2.866 4.269 1.4631 4.269 1.4631 2.866 -0.6739 -2.6739 0.3261 2.3261 4.8649 4.8649 0.8261 1.8261 -0.6739 3.3261 -1.1739 3.9139 3.9139 -2.1739 3.6048 3.6048 5.6739 -3.6739 -4.1739 -4.1739 -5.1739 -5.1739 -5.6739 0.2435 0.9337 2.4087 1.7184 -1.2565 -0.5663 -0.5539 0.6361 2.0161 -2.7565 -2.0663 4.1945 3.4132 3.0152 3.0152 3.4132 4.1945 6.0384 6.1755 5.3095 -0.0539 -3.8639 -3.8639 -5.4839 -5.4839 -6.2939 8 8 8 8 8 3 8 8 8 8 8 8 5 5 6 10 10 11 18 18 19 20 21 22 6 12 13 12 13 1 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 326 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00000000000000000000000000000016000000030000000000000000001C000001E0018080000081CE1960632C692C80600A20124624400920C0021B00018D8A03E5C980F7622C4F1DA96BC28E6D811DBE8078040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenoxy-3-[2-[(1,3,5-trimethyl-4-pyrazolyl)amino]ethylamino]-2-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H26N4O2/c1-13-17(14(2)21(3)20-13)19-10-9-18-11-15(22)12-23-16-7-5-4-6-8-16/h4-8,15,18-19,22H,9-12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CRKZWPJRHFAGCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.20557608 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H26N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NN1C)C)NCCNCC(COC2=CC=CC=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NN1C)C)NCCNCC(COC2=CC=CC=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.20557608 23 1 0 1 0 0 0 0 1 -1