53384692 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 9 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 2 3 3 6 6 7 8 9 9 9 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 25 25 26 26 27 27 4 5 6 11 28 8 15 7 13 10 12 10 12 15 14 17 18 16 14 29 30 22 23 24 20 31 21 32 20 21 25 33 34 35 36 37 26 38 27 39 40 41 42 28 43 28 44 2 2 1 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 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 7.4389 4.5878 4 2 3 3.809 5.3968 4.0878 3.5 3 5.0878 2.191 2.5 3.7788 5.6756 3.866 2.134 3 3.866 2.134 2.8277 6.6701 5.2688 3 7.2579 5.8566 6.8511 1.6013 2.1356 4.403 1.597 4.403 1.597 3.0193 2.2381 2.6361 6.9223 4.6522 2.38 3 3.62 7.8745 5.6044 -0.4434 -0.3316 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 2.2 1.182 -4.4434 1.391 0.3729 0.4775 0.9528 2.5971 -1.6334 -1.6334 -3.2534 -3.2534 4.7542 4.3562 3.5749 2.7664 1.1171 -4.4434 -5.0634 -4.4434 1.4558 -0.1935 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 8 9 9 10 11 11 13 16 16 17 18 19 19 23 24 26 27 8 15 7 13 10 12 12 15 14 17 18 14 23 24 20 21 20 21 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07B3100400000000000000000000000000162C0000030600000000000000001F400001F040C4000000C0CC1DE0C3E8590100002AB03B4774270D2041024A200389839346CDA0826BA80D5D380B58066C81908C94798D9E08E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-5-methyl-4-[1-(p-tolylsulfonyl)pyrazol-3-yl]isoxazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-3-pyrazolyl]isoxazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-1,2-oxazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-1,2-oxazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-1,2-oxazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenyl)-5-methyl-4-(1-tosylpyrazol-3-yl)isoxazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16FN3O3S/c1-13-3-9-17(10-4-13)28(25,26)24-12-11-18(22-24)19-14(2)27-23-20(19)15-5-7-16(21)8-6-15/h3-12H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HTPZGSABLDKTQO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.08964072 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16FN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=N2)C3=C(ON=C3C4=CC=C(C=C4)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=N2)C3=C(ON=C3C4=CC=C(C=C4)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.08964072 28 0 0 0 0 0 0 0 1 -1