54678385 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 8 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 23 23 24 24 25 12 37 11 22 7 9 11 6 13 32 22 36 8 15 12 16 14 26 27 11 12 13 19 20 21 17 28 18 29 18 30 31 22 33 23 34 24 35 25 38 25 39 40 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 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 4.666 6.3981 8.9753 4.666 6.5026 7.4808 3.8 3.8 4.666 5.5321 5.5321 4.666 6.3981 3.8 2.9061 2.9061 2 2 7.3116 2.934 3.8 7.9808 2.068 2.934 2.068 4.8781 5.2766 2.9132 2.9132 1.4643 1.4643 6.0419 7.4405 2.934 4.3369 7.7329 4.1291 1.531 2.934 1.531 2.6156 -0.3844 1.8475 -0.3844 2.6101 2.818 0.1156 1.1156 -1.3844 1.1156 0.1156 1.6156 1.6156 -1.8844 -0.4191 1.6502 0.0948 1.1364 1.2088 -1.3844 -2.8844 1.952 -1.8844 -3.3844 -2.8844 -1.967 -1.2768 -1.039 2.2702 -0.2173 1.4485 3.025 0.6024 -0.7644 -3.1944 3.3844 2.9256 -1.5744 -4.0044 -3.1944 8 8 8 8 8 8 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 10 10 13 14 14 15 16 17 19 20 21 23 24 7 11 6 13 22 8 15 12 16 11 12 19 20 21 17 18 18 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3000000000000000000000000000000100000000306080000000000000814000001E00180800000C0CC1980430C0836202008802255250008200002122021AA801086CC808262AC0D19184700866D601C8D94790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-4-hydroxy-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 2021.10.14 4-hydroxy-3-(5-oxo-1,2-dihydropyrazol-3-yl)-1-(phenylmethyl)-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-4-hydroxy-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-4-hydroxy-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-3-(5-oxidanylidene-1,2-dihydropyrazol-3-yl)-1-(phenylmethyl)quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-4-hydroxy-3-(5-keto-3-pyrazolin-3-yl)carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H15N3O3/c23-16-10-14(20-21-16)17-18(24)13-8-4-5-9-15(13)22(19(17)25)11-12-6-2-1-3-7-12/h1-10,24H,11H2,(H2,20,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZSCYWSLKDAZCJC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.11134135 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H15N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C4=CC(=O)NN4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C4=CC(=O)NN4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.11134135 25 0 0 0 0 0 0 0 1 -1