49791003 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 9 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 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 4 5 5 6 6 6 7 8 8 8 9 9 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 20 20 21 22 23 24 24 25 25 26 27 28 28 28 29 29 29 21 10 12 23 28 19 26 29 7 13 40 11 19 20 42 10 11 15 16 14 17 18 30 14 19 31 21 32 22 33 34 35 36 37 38 39 23 24 22 41 25 27 43 26 44 27 45 46 47 48 49 50 51 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 47 48 49 50 51 7.3967 3.9326 2.9945 3.5823 2.6324 6.1646 6.4736 4.9836 5.6646 4.7986 5.6646 3.0665 5.1646 4.8556 6.5306 4.7986 2.2005 3.0665 4.5768 4.3958 6.5306 5.6646 3.4013 4.8025 2.8135 3.2202 4.2147 2 3.0392 3.0665 4.2659 7.0676 4.2617 2.5105 1.6636 1.8905 2.4465 3.0665 3.6865 6.529 5.6646 5.6002 5.4191 2.1969 4.4669 1.9352 1.3834 2.0648 3.6056 3.2913 2.4728 -5.2055 -3.2055 0.8468 0.0378 4.292 -0.6667 -1.6177 1.0559 -3.2055 -3.7055 -2.2055 -3.7055 -0.6667 -1.6177 -3.7055 -4.7055 -3.2055 -4.7055 0.1424 1.8649 -4.7055 -5.2055 1.7604 2.7785 2.5694 3.483 3.5875 0.7423 5.2055 -3.0855 -1.8093 -3.3955 -5.0155 -2.6686 -2.8955 -3.7424 -4.7055 -5.3255 -4.7055 -0.1651 -5.8255 1.1207 2.8433 2.5046 4.1539 1.3589 0.6775 0.1257 4.9533 5.7719 5.4577 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 9 9 10 11 13 15 16 20 20 21 23 24 25 26 7 13 11 10 15 16 14 14 21 22 23 24 22 25 27 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 538 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B390000000000000000000000000000016000000030600000000000000001D000001F00180000000C1CA19E0A32C692E30400AA0325725000920C0027220018B921B76CD80E67B2C4F5DB97BD28E7DC15D8E987BCF8AD8E00400008000810000080001000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-isopropoxy-phenyl)-1H-pyrazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-propan-2-yloxyphenyl)-1<I>H</I>-pyrazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,4-dimethoxyphenyl)-3-(5-fluoranyl-2-propan-2-yloxy-phenyl)-1H-pyrazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-isopropoxy-phenyl)-1H-pyrazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22FN3O4/c1-12(2)29-19-8-5-13(22)9-15(19)17-11-18(25-24-17)21(26)23-16-7-6-14(27-3)10-20(16)28-4/h5-12H,1-4H3,(H,23,26)(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WLZKVWWIUWFXNB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.15943435 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22FN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=C(C=C(C=C1)F)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=C(C=C(C=C1)F)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.15943435 29 0 0 0 0 0 0 0 1 -1