46944213 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 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 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 3 3 3 4 4 4 5 6 6 6 7 7 8 8 8 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 17 18 18 18 20 20 21 21 22 23 24 24 25 26 27 27 27 9 25 19 5 12 27 16 19 40 26 7 9 15 12 13 11 17 18 28 10 14 19 20 21 24 14 29 30 25 31 22 23 32 33 34 35 36 37 22 38 23 39 41 42 26 43 44 45 46 47 48 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 44 45 46 47 48 5.5723 4.6261 2.9511 2.894 3.2601 4.6261 3.7601 2.894 4.6261 3.7601 2.894 3.7601 2.894 2.894 5.5723 2.894 2.028 3.7601 3.7601 3.7601 2.028 3.7601 2.028 4.5691 6.1559 4.2601 2 3.431 2.3571 2.3571 5.7649 1.718 1.4911 2.338 3.4501 4.297 4.0701 4.297 1.4911 2.3571 4.297 1.4911 5.1588 6.7759 4.6245 1.8084 1.4103 2.1916 0.9258 -0.7694 4.3184 -0.7694 5.2694 2.2306 2.7306 -4.7694 1.2306 0.7306 -3.7694 3.7306 2.2306 1.2306 2.5353 -1.7694 -5.2694 -5.2694 -0.2694 -3.2694 -3.2694 -2.2694 -2.2694 4.3184 1.7306 5.2694 4.0094 -4.4594 2.5406 0.9206 3.1246 -4.7325 -5.5794 -5.8064 -5.8064 -5.5794 -4.7325 -3.5794 -3.5794 -0.4594 -1.9594 -1.9594 4.1268 1.7306 5.771 4.599 3.8178 3.4197 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 6 6 6 7 9 10 11 11 12 13 15 16 16 20 21 24 9 25 5 12 26 7 9 15 13 10 14 20 21 24 14 25 22 23 22 23 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 518 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B300000000000000000000000000000016240000030600000000000004801FC00001E00180000000D0CE19E063EC6D2C80440AA03BD77D400920C0025A20018D8213E6CD80C26BECCF5DB86BD68E6FC11C8E987BCD9F39EC8000300001800009000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-isopropylphenyl)-4-(2-methylpyrazol-3-yl)benzofuran-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-methyl-3-pyrazolyl)-N-(4-propan-2-ylphenyl)-7-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-methylpyrazol-3-yl)-<I>N</I>-(4-propan-2-ylphenyl)-1-benzofuran-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-methylpyrazol-3-yl)-N-(4-propan-2-ylphenyl)-1-benzofuran-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-methylpyrazol-3-yl)-N-(4-propan-2-ylphenyl)-1-benzofuran-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-methylpyrazol-3-yl)-N-p-cumenyl-benzofuran-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21N3O2/c1-14(2)15-4-6-16(7-5-15)24-22(26)19-9-8-17(18-11-13-27-21(18)19)20-10-12-23-25(20)3/h4-14H,1-3H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WRFZNQKAASNPNK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.16337692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21N3O2 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(C)C1=CC=C(C=C1)NC(=O)C2=C3C(=C(C=C2)C4=CC=NN4C)C=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)NC(=O)C2=C3C(=C(C=C2)C4=CC=NN4C)C=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.16337692 27 0 0 0 0 0 0 0 1 -1