54687581 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 8 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 12 13 13 14 14 15 15 15 16 16 17 17 18 10 30 11 19 8 11 15 6 12 25 19 29 10 11 12 9 13 10 14 16 17 20 18 21 22 23 24 19 26 18 27 28 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 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 4.666 6.3981 8.9753 4.666 6.5026 7.4808 5.5321 3.8 3.8 4.666 5.5321 6.3981 2.9061 2.9061 4.666 7.3116 2 2 7.9808 2.9132 2.9132 4.046 4.666 5.286 6.0419 7.4405 1.4643 1.4643 7.7329 4.1291 1.6156 -1.3844 0.8475 -1.3844 1.6101 1.818 0.1156 -0.8844 0.1156 0.6156 -0.8844 0.6156 -1.4191 0.6502 -2.3844 0.2088 -0.9052 0.1364 0.952 -2.039 1.2702 -2.3844 -3.0044 -2.3844 2.025 -0.3976 -1.2173 0.4485 2.3844 1.9256 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 7 8 8 9 9 12 13 14 16 17 8 11 6 12 19 10 11 9 13 10 14 16 17 18 19 18 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 509 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000000000000000000000000000000100000000304000000000000000810000001E00180800000C0C81980432C0836202008802255250008200002122021AA801086CC808262AC0D19184700866D601C8D94790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-4-oxidanyl-3-(5-oxidanylidene-1,2-dihydropyrazol-3-yl)quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-(5-keto-3-pyrazolin-3-yl)-1-methyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H11N3O3/c1-16-9-5-3-2-4-7(9)12(18)11(13(16)19)8-6-10(17)15-14-8/h2-6,18H,1H3,(H2,14,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OXNOCQWZGSPNSB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.08004122 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H11N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=CC=CC=C2C(=C(C1=O)C3=CC(=O)NN3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=CC=CC=C2C(=C(C1=O)C3=CC(=O)NN3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.08004122 19 0 0 0 0 0 0 0 1 -1