3236902 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 56 8 8 8 8 7 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 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 4 4 5 5 5 6 7 7 7 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 27 27 28 29 29 30 31 31 31 32 32 32 8 20 16 25 31 28 32 6 9 11 12 10 16 38 19 10 14 12 13 33 34 15 17 18 35 36 37 39 40 41 19 23 42 24 43 22 21 22 25 27 44 26 45 26 46 29 47 28 48 30 30 49 50 51 52 53 54 55 56 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 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 52 53 54 55 56 3.7891 6.6804 2.866 6.3301 6.3669 7.1759 5.2791 4.0981 5.5579 5.8669 6.3669 6.8669 7.2329 4.6068 7.4547 5.6859 7.2329 8.099 5.0981 4.5981 4.5981 5.4071 8.099 8.965 3.732 8.965 5.4641 5.4641 3.732 4.5981 2 6.3301 6.1549 5.7563 4.7984 4.0172 4.4152 4.6625 6.9531 7.8191 7.9563 6.696 8.099 5.9967 8.099 9.5019 9.5019 6.001 3.1951 4.5981 1.69 1.4631 2.31 5.7101 6.3301 6.9501 -1.7168 -0.0613 -3.3046 -5.3046 3.3046 2.7168 0.9568 -0.7658 2.7168 1.7658 4.3046 1.7658 4.8046 3.0259 0.9568 0.0432 5.8046 4.3046 -0.7658 -2.3046 -3.3046 -1.7168 6.3046 4.8046 -3.8046 5.8046 -3.8046 -4.8046 -4.8046 -5.3046 -3.8046 -6.3046 4.8872 4.197 3.6155 3.2174 2.4362 1.0216 0.5923 0.4552 1.3212 6.1146 3.6846 -1.9084 6.9246 4.4946 6.1146 -3.4946 -5.1146 -5.9246 -3.2677 -4.1146 -4.3416 -6.3046 -6.9246 -6.3046 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 8 9 10 13 13 17 18 19 20 21 21 23 24 25 27 28 29 8 20 6 9 12 19 10 12 17 18 23 24 22 22 25 27 26 26 29 28 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 617 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 1 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 00000371E07BB800000000000000000000000000000162C0000030600000000000000001F400001E001C0000000C0CC19E0632C692D80400AB03A5725600920C0027B20038D821BE7CDA0C673EC4F5DB94B5E867EC19C8E9C7FFD8B18E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-benzyl-3,5-dimethyl-pyrazol-4-yl)-5-(2,5-dimethoxyphenyl)isoxazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-(phenylmethyl)-4-pyrazolyl]-3-isoxazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-(phenylmethyl)pyrazol-4-yl]-1,2-oxazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-benzyl-3,5-dimethyl-pyrazol-4-yl)-5-(2,5-dimethoxyphenyl)isoxazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24N4O4/c1-15-23(16(2)28(26-15)14-17-8-6-5-7-9-17)25-24(29)20-13-22(32-27-20)19-12-18(30-3)10-11-21(19)31-4/h5-13H,14H2,1-4H3,(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IJPPTSNWQLJFSU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.17975526 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NN1CC2=CC=CC=C2)C)NC(=O)C3=NOC(=C3)C4=C(C=CC(=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NN1CC2=CC=CC=C2)C)NC(=O)C3=NOC(=C3)C4=C(C=CC(=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.17975526 32 0 0 0 0 0 0 0 1 -1