46942436 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 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 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 9 9 10 11 11 12 13 13 14 16 16 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 8 12 15 5 10 20 15 17 33 19 7 8 11 10 12 9 13 15 16 14 26 27 14 28 29 19 30 18 31 32 21 22 34 35 36 37 23 38 24 39 25 40 25 41 42 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 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 7.2764 6.3301 8.5386 4.5981 8.5403 6.3301 7.2764 6.3301 5.4641 7.587 5.4641 7.86 4.5981 4.5981 5.4641 7.0006 4.5981 3.732 7.5898 9.3466 2.866 3.732 2 2.866 2 5.4641 8.48 4.0611 4.0611 6.3806 4.8101 5.2087 4.0611 7.3992 8.9813 9.8476 9.7119 2.866 4.269 1.4631 2.866 1.4631 0.2586 -1.4366 3.126 -1.4366 4.126 1.5634 1.8681 0.5634 0.0634 2.8186 2.0634 1.0634 0.5634 1.5634 -0.9366 3.6286 -2.4366 -2.9366 4.4366 2.5368 -2.4366 -3.9366 -2.9366 -4.4366 -3.9366 2.6834 1.0634 0.2534 1.8734 3.6297 -3.0192 -2.329 -1.1266 5.0266 2.0358 2.1715 3.0378 -1.8166 -4.2466 -2.6266 -5.0566 -4.2466 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 8 9 10 11 13 16 18 18 21 22 23 24 8 12 5 10 19 7 8 11 12 9 13 16 14 14 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 466 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 00000371E07B300000000000000000000000000000016240000030600000000000004801FC00001E00180000000C0CE19E063E86D2C80440AA03BD77D400920C0025A20018D8A13C6CD80C26BECCF5DB86BD68E6EE11C8E987BCD9F08E80000200000800000000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-3-(2-methylpyrazol-3-yl)benzofuran-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-methyl-3-pyrazolyl)-N-(phenylmethyl)-7-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzyl-3-(2-methylpyrazol-3-yl)-1-benzofuran-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-3-(2-methylpyrazol-3-yl)-1-benzofuran-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-methylpyrazol-3-yl)-N-(phenylmethyl)-1-benzofuran-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-3-(2-methylpyrazol-3-yl)benzofuran-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17N3O2/c1-23-18(10-11-22-23)17-13-25-19-15(17)8-5-9-16(19)20(24)21-12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KAYBTYUVNBVFMS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=CC=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=CC=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CC=CC=C4 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 2021.05.07 331.132076794 25 0 0 0 0 0 0 0 1 -1