3152850 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 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 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 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 31 31 31 13 19 16 17 29 30 29 8 14 34 9 15 35 16 36 17 37 11 12 13 32 14 16 15 17 18 21 22 20 33 20 23 38 39 40 41 42 43 44 24 25 26 45 27 46 28 29 28 47 48 31 49 50 51 52 53 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 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 51 52 53 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 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 1.788 1.3894 1.38 2 2.62 0.5993 4.7267 0.4752 -3.9885 -2.4885 4.4753 2.5912 4.8821 1.5967 2.3594 3.2729 2.2548 1.5503 3.4808 2.998 4.1389 1.3888 1.5503 0.0115 0.5993 2.8117 3.949 -0.9885 -1.4885 -1.4885 -2.4885 -2.4885 -2.9885 -2.9885 -4.4885 -5.4885 2.8609 2.0519 4.7853 2.9012 5.4885 1.1818 0.4077 3.2724 2.3968 2.3509 3.7574 4.5387 4.1406 -1.1785 -1.1785 -2.7985 -3.6085 -3.9059 -4.5962 -5.4885 -6.1085 -5.4885 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 2021.05.07 796 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80000000000000000000000000000012204000030000000000000000001C000001E00180000000D0CA19802320C806204408802A5D258008208002420021AA8010608C80C263284B51A823920A4D01108A9C7BFEFFCEE00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 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 ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 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 ethyl 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 ethyl 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 ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N4O5/c1-4-30-22(29)14-7-5-6-13(10-14)15-8-9-16(31-15)19(17-11(2)23-25-20(17)27)18-12(3)24-26-21(18)28/h5-10,19H,4H2,1-3H3,(H2,23,25,27)(H2,24,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 USYYNNJRLKEMQV-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 2021.05.07 422.15901982 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)C(C3=C(NNC3=O)C)C4=C(NNC4=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)C(C3=C(NNC3=O)C)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 2021.05.07 422.15901982 31 0 0 0 0 0 0 0 1 -1