54677432 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 54 55 56 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 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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 18 18 18 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 28 28 29 29 30 30 31 31 32 16 53 15 17 19 9 10 15 7 11 24 17 20 12 19 37 13 21 18 33 34 12 22 17 16 23 15 16 19 25 35 36 28 29 26 38 39 40 41 27 42 43 44 45 46 47 48 27 49 50 30 51 31 52 32 54 32 55 56 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 4.666 6.3981 7.4915 6.3981 4.666 9.7128 9.2128 7.2641 3.8 4.666 9.0437 8.1301 3.8 5.5321 5.5321 4.666 8.2347 5.5321 6.3981 9.6196 2.9061 9.2516 2.9061 10.7073 5.5321 2 2 10.6141 9.0318 11.0208 9.4385 10.433 4.0555 4.454 6.1426 5.7441 7.2641 2.9132 8.6451 9.3805 9.858 2.9132 10.6425 11.3239 10.7721 4.9121 5.5321 6.1521 1.4643 1.4643 10.9785 8.4152 4.1291 11.6374 9.0741 10.6852 1.2785 -1.7215 1.9421 1.2785 -1.7215 0.6149 1.4809 -0.2215 -1.2215 -2.7215 -0.1283 0.2785 -0.2215 -0.2215 -1.2215 0.2785 1.273 -3.2215 0.2785 2.3944 -1.7562 -1.1064 0.3131 0.5103 -4.2215 -1.2424 -0.2007 2.499 3.2035 3.4125 4.117 4.2215 -2.6139 -3.3041 -3.3292 -2.6389 -0.8415 -2.3762 -1.2353 -1.7129 -0.9775 0.9331 -0.1063 0.4455 1.1269 -4.2215 -4.8415 -4.2215 -1.5544 0.1113 1.9974 3.1386 1.5885 3.4773 4.6186 4.7879 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 9 9 11 12 13 13 14 14 20 20 21 23 26 28 29 30 31 9 15 7 11 17 13 21 12 17 16 23 15 16 28 29 26 27 27 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 858 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800000000000000000000000000000100000000306080000000000000814000001E00180800000C0CC1980432C083C002008802255250008204002122001A8801886CC808662AC8D1B194700866C601C8D94790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-4-hydroxy-2-oxo-1-propyl-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-4-hydroxy-2-oxo-1-propyl-3-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-4-oxidanyl-2-oxidanylidene-1-propyl-quinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-2-keto-N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)-1-propyl-quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H24N4O4/c1-4-14-27-18-13-9-8-12-17(18)21(29)19(23(27)31)22(30)25-20-15(2)26(3)28(24(20)32)16-10-6-5-7-11-16/h5-13,29H,4,14H2,1-3H3,(H,25,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RMNREUCLOBZXQL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.17975526 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H24N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.17975526 32 0 0 0 0 0 0 0 1 -1