53535892 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 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 3 3 4 4 4 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 22 23 23 24 25 26 26 26 6 9 21 13 21 36 5 22 26 25 8 10 9 10 14 11 12 15 27 16 28 17 29 16 17 18 30 19 31 32 33 19 34 35 22 23 25 24 37 24 38 39 40 41 42 43 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 23 20 38 24 39 21 2 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 4.6783 9.2619 9.2619 13.8007 13.8007 5.2619 3.732 6.2619 3.732 4.6783 6.7619 6.7619 8.2619 2.866 2.866 7.7619 7.7619 2 2 12.2619 9.7619 12.8497 11.2619 10.7619 12.8497 14.6097 4.8709 6.4519 6.4519 2.866 2.866 8.0719 8.0719 1.4631 1.4631 9.5719 12.6581 10.9519 11.0719 12.6581 14.9742 15.1113 14.2453 -0.0342 -0.9615 0.7705 -0.4615 -1.4615 0.7705 1.2705 0.7705 0.2705 1.5753 1.6366 -0.0955 0.7705 1.7705 -0.2295 1.6366 -0.0955 1.2705 0.2705 -0.9615 -0.0955 -0.1525 -0.9615 -0.0955 -1.7705 0.1263 2.1646 2.1735 -0.6324 2.3905 -0.8495 2.1735 -0.6324 1.5805 -0.0395 1.3075 0.4372 -1.4984 0.4414 -2.3602 -0.3753 0.4907 0.6279 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 5 6 7 7 7 8 8 9 11 12 13 13 14 15 18 20 20 6 9 5 22 25 10 9 10 14 11 12 15 16 17 16 17 18 19 19 22 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 515 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300000000000000000000000000000016240000030600000000000004801FC00001E00180000000C0CC19A043EC6D2C80440AA02B5775400920C0035A20018D8212E6CD80C26B2C4F5DB86BD28E4DC11C8E98798D9F39E08000000000800001000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[4-(benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[4-(2-benzofuranyl)phenyl]-3-(1-methyl-4-pyrazolyl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-<I>N</I>-[4-(1-benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[4-(1-benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[4-(1-benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[4-(benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H17N3O2/c1-24-14-15(13-22-24)6-11-21(25)23-18-9-7-16(8-10-18)20-12-17-4-2-3-5-19(17)26-20/h2-14H,1H3,(H,23,25)/b11-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PKJYLANOMZSZDA-IZZDOVSWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.132076794 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=C(C=N1)C=CC(=O)NC2=CC=C(C=C2)C3=CC4=CC=CC=C4O3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=C(C=N1)/C=C/C(=O)NC2=CC=C(C=C2)C3=CC4=CC=CC=C4O3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.132076794 26 0 0 0 1 1 0 0 1 -1