53384691 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 7 8 8 8 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 22 23 23 24 24 24 25 25 26 26 27 3 4 5 10 7 14 6 12 9 11 9 11 14 13 16 17 15 13 28 29 21 22 23 19 30 20 31 19 20 24 32 33 34 35 36 25 37 26 38 39 40 41 27 42 27 43 44 2 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 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 43 44 3 4.5878 4 2 3 3.809 5.3968 4.0878 3.5 3 5.0878 2.191 2.5 3.7788 5.6756 2.134 3.866 3 2.134 3.866 2.8277 5.2688 6.6701 3 5.8566 7.2579 6.8511 1.6013 2.1356 1.597 4.403 1.597 4.403 3.0193 2.2381 2.6361 4.6522 6.9223 2.38 3 3.62 5.6044 7.8745 7.2156 -0.4434 4.4434 -0.4434 -0.4434 0.5566 1.1444 3.8556 2.9045 2.0955 -1.4434 2.9045 1.1444 2.0955 3.8556 2.0955 -1.9434 -1.9434 -3.4434 -2.9434 -2.9434 4.1646 1.182 2.2 -4.4434 0.3729 1.391 0.4775 0.9528 2.5971 -1.6334 -1.6334 -3.2534 -3.2534 4.7542 4.3562 3.5749 1.1171 2.7664 -4.4434 -5.0634 -4.4434 -0.1935 1.4558 -0.0241 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 7 8 8 9 10 10 12 15 15 16 17 18 18 22 23 25 26 7 14 6 12 9 11 11 14 13 16 17 13 22 23 19 20 19 20 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 594 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07B3000400000000000000000000000000162C0000030600000000000000001F400001E040C4000000C0CC1DE043E8590100002AB03B4774270D2041024A200389839346CDA0826BA80D5D380B58066C81908C94798D9E08E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-3-phenyl-4-[1-(p-tolylsulfonyl)pyrazol-3-yl]isoxazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-[1-(4-methylphenyl)sulfonyl-3-pyrazolyl]-3-phenylisoxazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3-phenyl-1,2-oxazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3-phenyl-1,2-oxazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3-phenyl-1,2-oxazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-3-phenyl-4-(1-tosylpyrazol-3-yl)isoxazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17N3O3S/c1-14-8-10-17(11-9-14)27(24,25)23-13-12-18(21-23)19-15(2)26-22-20(19)16-6-4-3-5-7-16/h3-13H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZTHOOTRBEXIZBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.09906259 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H17N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=N2)C3=C(ON=C3C4=CC=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=N2)C3=C(ON=C3C4=CC=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.09906259 27 0 0 0 0 0 0 0 1 -1