24981995 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 49 50 51 52 53 54 55 56 57 58 59 16 8 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 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 1 1 1 1 1 1 1 1 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 29 29 30 30 31 32 32 32 2 3 10 12 14 28 32 9 13 14 8 19 21 18 10 11 33 34 35 12 36 37 38 39 15 40 41 16 17 42 43 18 19 44 45 46 20 47 22 23 24 25 26 48 27 49 29 50 30 51 28 52 28 53 31 54 31 55 56 57 58 59 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 9 6 10 11 33 3 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 49 50 51 52 53 54 55 56 57 58 59 9.7424 10.6935 10.3302 6.6381 4.6701 7.1733 4.1701 3.8611 8.1244 8.9334 8.4334 9.4334 6.9654 6.4302 7.7085 5.4791 7.5006 4.6701 5.1701 4.6701 3.5823 3.8041 5.5361 2.5878 3.989 3.8041 5.5361 4.6701 2 3.4013 2.4067 3.8041 8.0274 9.3482 8.5185 7.8269 8.4982 9.3686 10.0398 6.6368 6.3906 8.0371 8.2834 8.1071 7.3717 6.8942 5.5345 3.2671 6.073 2.3356 4.6056 3.2671 6.073 1.3834 3.6534 2.0423 3.4941 3.2671 4.1141 0.8537 0.5447 1.6627 -0.4846 -3.7852 1.1627 1.7536 0.8026 0.8537 1.4415 -0.0974 -0.0974 2.1408 0.4936 2.81 0.8026 3.7881 0.2148 1.7536 -0.7852 2.5626 -1.2852 -1.2852 2.4581 3.4762 -2.2852 -2.2852 -2.7852 3.2671 4.2852 4.1807 -4.2852 1.466 1.9022 1.9022 -0.2263 -0.714 -0.714 -0.2263 2.6666 1.9086 2.2842 3.0422 3.917 4.3946 3.6592 2.2552 -0.9752 -0.9752 1.8917 3.541 -2.5952 -2.5952 3.2023 4.8516 4.6823 -3.7483 -4.5952 -4.8222 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 16 16 20 20 21 21 22 23 24 25 26 27 29 30 8 19 18 6 18 19 22 23 24 25 26 27 29 30 28 28 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 726 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016240000030600000000000000001D000001E04080000000C2CC5DE06BEC69308040AAA0335775470D20C2035A2101898212E6CD80C26FAE4F1DB84B5A864CE11E8E9C798D8E18E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)-1-phenyl-N-propyl-pyrazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,1-dioxo-3-thiolanyl)-3-(4-methoxyphenyl)-1-phenyl-N-propyl-4-pyrazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)-1-phenyl-<I>N</I>-propylpyrazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)-1-phenyl-N-propylpyrazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1,1-bis(oxidanylidene)thiolan-3-yl]-3-(4-methoxyphenyl)-1-phenyl-N-propyl-pyrazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,1-diketothiolan-3-yl)-3-(4-methoxyphenyl)-1-phenyl-N-propyl-pyrazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27N3O4S/c1-3-14-26(20-13-15-32(29,30)17-20)24(28)22-16-27(19-7-5-4-6-8-19)25-23(22)18-9-11-21(31-2)12-10-18/h4-12,16,20H,3,13-15,17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FJJSXDMZVJQQKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.17222752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(C1CCS(=O)(=O)C1)C(=O)C2=CN(N=C2C3=CC=C(C=C3)OC)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(C1CCS(=O)(=O)C1)C(=O)C2=CN(N=C2C3=CC=C(C=C3)OC)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.17222752 32 1 0 1 0 0 0 0 1 -1