46948162 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 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 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 27 27 27 9 13 17 26 6 16 21 17 19 34 18 8 9 12 11 13 10 14 17 16 18 15 28 29 15 30 31 32 33 20 23 22 35 36 37 38 24 26 25 39 25 40 41 27 42 43 44 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 5.5443 4.5981 5.4641 6.8083 2.866 5.8578 4.5981 5.5443 4.5981 3.732 5.855 3.732 6.1279 2.866 2.866 6.8066 3.732 5.2686 2.866 3.732 7.6183 3.732 2 2.866 2 4.5981 4.5981 3.732 6.7479 2.3291 2.3291 7.3075 4.6486 2.3291 4.269 7.9819 8.1205 7.2548 1.4631 2.866 1.4631 3.9781 4.5981 5.2181 0.6208 -1.0745 -3.5745 4.4881 -1.0745 4.7988 1.9255 2.2302 0.9255 0.4255 3.1808 2.4255 1.4255 0.9255 1.9255 3.4881 -0.5745 3.9908 -2.0745 -2.5745 5.0745 -3.5745 -2.5745 -4.0745 -3.5745 -4.0745 -5.0745 3.0455 1.4255 0.6155 2.2355 3.1228 3.9919 -0.7645 -2.2645 4.5723 5.4381 5.5767 -2.2645 -4.6945 -3.8845 -5.0745 -5.6945 -5.0745 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 7 7 7 8 9 10 11 11 12 14 19 19 20 22 23 24 9 13 6 16 18 8 9 12 13 10 14 16 18 15 15 20 23 22 24 25 25 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 569 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000016240000030600000000000004801FC00001E00180000000C0CE19A063EC6D2C80440AA02BD77D400920C0035A20018D8212C6CD80C26BECCF5DB86BD68E6FC11C8E987BCD9F28E80000240000800000000048000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-acetylphenyl)-3-(1-methylpyrazol-4-yl)benzofuran-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-acetylphenyl)-3-(1-methyl-4-pyrazolyl)-7-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-acetylphenyl)-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-acetylphenyl)-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-ethanoylphenyl)-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-acetylphenyl)-3-(1-methylpyrazol-4-yl)benzofuran-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17N3O3/c1-13(25)14-5-3-6-16(9-14)23-21(26)18-8-4-7-17-19(12-27-20(17)18)15-10-22-24(2)11-15/h3-12H,1-2H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RWTOHTYZZBOZHY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.12699141 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN(N=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN(N=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.12699141 27 0 0 0 0 0 0 0 1 -1