51361188 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 8 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 12 17 13 17 15 18 6 8 27 15 29 10 18 30 9 10 11 14 15 12 25 13 16 16 26 28 31 32 19 20 21 22 33 23 34 24 35 24 36 37 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 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 8.9837 8.9837 2.8622 2.6237 5.3349 4.3567 4.3179 5.4394 6.3054 4.5258 7.1714 8.0375 8.0375 6.3054 3.8567 7.1714 9.5673 3.3669 3.159 2.2079 3.9021 2 3.6942 2.7431 7.1714 5.7685 5.7956 7.1714 4.1045 4.7787 10.0282 10.0282 1.7472 4.4918 1.4103 4.155 2.6142 1.2345 -0.375 1.6616 0.405 2.4243 2.6322 0.0449 1.4298 0.9298 1.023 1.4298 0.9298 -0.0702 -0.0702 1.7662 -0.5702 0.4298 -0.2641 -1.2423 -1.5513 -1.9114 -2.5295 -2.8896 -3.1986 2.0498 -0.3802 2.8391 -1.1902 3.1986 -0.37 0.015 0.8445 -1.1364 -1.7198 -2.721 -3.3044 -3.805 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 8 9 9 10 11 12 13 14 19 19 20 21 22 23 6 8 15 10 11 14 15 12 13 16 16 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 556 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3800000000000000000000000000000122000000306000000000000048014000001E00180000000C0C819803300E82E204008802255250008208002420021AA801868CC81D663284B53BB4312A64C4118EA9C7B8D8108E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(1,3-benzodioxol-5-yl)-5-oxidanylidene-1,2-dihydropyrazol-4-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(1,3-benzodioxol-5-yl)-5-keto-3-pyrazolin-4-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13N3O4/c21-16(10-4-2-1-3-5-10)18-15-14(19-20-17(15)22)11-6-7-12-13(8-11)24-9-23-12/h1-8H,9H2,(H,18,21)(H2,19,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IPGPKIORYGNCCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.09060590 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H13N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)C3=C(C(=O)NN3)NC(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)C3=C(C(=O)NN3)NC(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.09060590 24 0 0 0 0 0 0 0 1 -1