3152845 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 8 8 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 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 14 15 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 30 30 30 13 19 16 17 29 30 29 8 14 33 9 15 34 16 35 17 36 11 12 13 31 14 16 15 17 18 21 22 20 32 20 23 37 38 39 40 41 42 43 24 25 26 44 27 45 28 29 28 46 47 48 49 50 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 42 43 44 45 46 47 48 49 50 5.4071 6.5881 6.7736 2.866 2 4.1964 8.2631 5.11 8.1585 5.6859 5.2791 6.6804 5.0981 4.301 7.3495 5.7791 7.1804 4.0981 4.5981 3.7891 3.5578 7.6585 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2.866 2 6.0503 3.7336 3.6595 8.8 5.2389 8.6193 3.1994 3.143 3.0971 3.9727 8.2482 7.8501 7.0689 3.1951 6.001 6.001 4.5981 1.69 1.4631 2.31 0.0993 4.2267 -0.0248 -4.4885 -2.9885 3.9753 2.0912 4.3821 1.0967 1.8594 2.7729 1.7548 1.0503 2.9808 2.498 3.6389 0.8888 1.0503 -0.4885 0.0993 2.3117 3.449 -1.4885 -1.9885 -1.9885 -2.9885 -2.9885 -3.4885 -3.4885 -4.9885 2.3609 1.5519 4.2853 2.4012 4.9885 0.6818 -0.0923 2.7724 1.8968 1.8509 3.2574 4.0387 3.6406 -1.6785 -1.6785 -3.2985 -4.1085 -4.4516 -5.2985 -5.5254 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 9 11 11 12 12 13 18 19 23 23 24 25 26 27 13 19 8 14 9 15 16 17 14 16 15 17 18 20 20 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 780 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80000000000000000000000000000012204000030000000000000000001C000001E00180000000D0C819802320C806204408802A5D258008208002420021AA8010608C80C263284B51A823920A4D01108A9C7BFEFFCEE00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-furyl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-furanyl]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[5-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[bis(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]-2-furyl]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N4O5/c1-10-16(19(26)24-22-10)18(17-11(2)23-25-20(17)27)15-8-7-14(30-15)12-5-4-6-13(9-12)21(28)29-3/h4-9,18H,1-3H3,(H2,22,24,26)(H2,23,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XHCYOXYTVCQWBK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.14336975 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC(=CC=C3)C(=O)OC)C4=C(NNC4=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC(=CC=C3)C(=O)OC)C4=C(NNC4=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.14336975 30 0 0 0 0 0 0 0 1 -1