44216841 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 16 8 8 8 7 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 1 1 1 1 1 2 2 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 27 28 29 29 29 3 4 8 21 26 29 6 9 13 11 27 28 45 46 10 12 30 11 31 32 14 15 16 17 18 24 25 19 33 20 34 22 35 23 36 26 37 26 38 22 23 39 40 27 41 28 42 43 44 47 48 49 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 9 5 10 12 30 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 7.3564 2.7431 8.3564 6.3564 7.3564 8.1654 9.6197 7.3564 6.5474 6.8564 7.8564 5.5963 7.3564 8.4442 5.3884 4.8532 8.2224 6.4904 4.4374 3.9021 7.3564 8.2224 6.4904 9.4387 8.0374 3.6942 10.0265 8.6252 2 6.4504 6.9212 6.2499 5.8492 4.9821 8.7594 5.9534 4.3084 3.4414 8.7594 5.9534 9.6909 7.4208 10.6431 8.373 7.8933 6.8194 2.4149 1.5392 1.5851 -3.3802 -0.0285 -3.3802 -3.3802 0.6198 1.2076 4.5857 -4.3802 1.2076 2.1586 2.1586 0.8986 -0.3802 2.9676 -0.0796 1.5677 -0.8802 -0.8802 -0.3886 1.2587 -2.3802 -1.8802 -1.8802 2.8631 3.8812 0.2805 3.6721 4.6902 0.6406 0.5952 2.7752 2.2875 -0.4945 2.1741 -0.5702 -0.5702 -0.9951 1.6735 -2.1902 -2.1902 2.2967 3.946 3.6073 5.2566 -4.6902 -4.6902 1.1014 1.0555 0.1799 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 12 12 13 13 14 14 15 16 17 18 19 20 21 21 24 25 27 28 12 15 16 17 18 24 25 19 20 22 23 26 26 22 23 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 671 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001000000003C608000000000000001D000001E04184000000C2CC1DA063EC792081402A00334674470D28C3031222018D8383E6C980C26E2C4B19B84302864C811C8E80790D0E30E20040000000000004008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(4-methoxyphenyl)-5-(4-pyridyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(4-methoxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(4-methoxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(4-methoxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(4-methoxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(4-methoxyphenyl)-3-(4-pyridyl)-2-pyrazolin-1-yl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N4O3S/c1-28-18-6-2-16(3-7-18)21-14-20(15-10-12-23-13-11-15)24-25(21)17-4-8-19(9-5-17)29(22,26)27/h2-13,21H,14H2,1H3,(H2,22,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GIXLWIBQTXTCEL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.12561169 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=NC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=NC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.12561169 29 1 0 1 0 0 0 0 1 -1