51361196 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 8 8 8 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 11 11 12 12 13 13 13 15 15 16 16 18 18 19 19 20 20 20 21 22 23 23 23 24 24 24 10 17 24 14 6 7 25 8 14 26 10 27 8 9 10 11 12 15 28 16 29 14 18 19 17 30 17 31 21 32 22 33 21 22 23 34 35 36 37 38 39 40 41 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 4.4865 3.3987 5.694 2.5896 5.1588 2.8987 3.3987 4.2077 3.3987 3.8987 2.5326 4.2647 6.853 5.9019 2.5326 4.2647 3.3987 7.0609 7.5961 8.7551 8.0119 8.5472 9.7061 2.5326 2 5.2876 2.5342 1.9957 4.8016 1.9957 4.8016 6.6001 7.4672 8.1408 9.0079 9.5145 10.2958 9.8977 2.2226 1.9957 2.8426 3.4239 -2.9239 3.0021 1.6639 1.3548 2.6149 1.0761 1.6639 0.0761 2.6149 -0.4239 -0.4239 1.715 2.024 -1.4239 -1.4239 -1.9239 0.7368 2.3841 1.0969 0.4278 2.0751 0.7879 -3.4239 1.4723 0.7484 3.1165 -0.1139 -0.1139 -1.7339 -1.7339 0.3219 2.9905 -0.1787 2.4899 0.1982 0.5963 1.3776 -2.887 -3.7339 -3.9609 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 8 9 9 11 12 13 13 15 16 18 19 20 20 6 7 10 8 10 11 12 15 16 18 19 17 17 21 22 21 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 516 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B3000000000000000000000000000000100000000306000000000000000014000001E00180000000C0C819802320682E204008802255250008208002420021AA801860CC80C663284B53B94312864C41188A9C798D8008E6000000000000000C000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-methoxyphenyl)-5-oxidanylidene-1,2-dihydropyrazol-4-yl]-4-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-keto-5-(4-methoxyphenyl)-3-pyrazolin-4-yl]-4-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17N3O3/c1-11-3-5-13(6-4-11)17(22)19-16-15(20-21-18(16)23)12-7-9-14(24-2)10-8-12/h3-10H,1-2H3,(H,19,22)(H2,20,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MRDYIWPYBURAQB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.12699141 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)NC2=C(NNC2=O)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)NC2=C(NNC2=O)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.12699141 24 0 0 0 0 0 0 0 1 -1