57378239 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 8 8 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 2 2 3 3 3 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 22 23 23 24 25 25 25 26 26 26 20 25 21 26 4 6 11 9 8 24 7 27 28 8 13 10 12 14 15 19 14 29 17 18 16 30 31 16 32 33 20 34 22 35 23 36 21 22 37 24 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 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 4.9836 2.9945 5.7041 5.5996 8.3301 6.5702 6.5702 7.4362 4.6215 7.4362 4.7906 4.2147 5.7041 4.1215 6.5702 5.7041 4.8025 3.2202 8.3301 4.3958 3.4013 2.8135 9.2362 9.2362 5.9781 2 6.7822 7.1808 4.6617 5.1672 3.5049 6.5702 5.1672 5.4191 2.8558 8.323 2.1969 9.7719 9.7719 6.0429 6.5947 5.9133 1.9352 1.3834 2.0648 -3.9343 -4.1434 0.7132 -0.2813 2.1786 1.2132 2.2132 2.7132 -0.4892 3.7132 1.12 -1.4027 2.7132 0.3768 4.2132 3.7132 -2.2118 -1.5073 4.2479 -3.1253 -3.2298 -2.4208 3.7341 2.6924 -3.8298 -4.2479 0.6306 1.3209 1.7264 2.4032 0.4416 4.8332 4.0232 -2.147 -1.0057 4.8679 -2.4856 4.0461 2.3804 -4.4464 -3.765 -3.2132 -3.6313 -4.3127 -4.8645 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 7 7 8 9 10 10 11 12 12 13 15 17 18 19 20 21 23 4 11 9 8 24 8 13 10 14 15 19 14 17 18 16 16 20 22 23 21 22 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 449 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003C6080000000000000B1FC00001E00080000000C0CC19E063EC6F2081400A20334674400928C2031A22018D8203EEC980D26E2C4F1DB84B42A64C811CAE807B0D0F10E20000300000240004000060000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-[[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]methyl]quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-[[3-(3,4-dimethoxyphenyl)-1-pyrazolyl]methyl]quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-[[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]methyl]quinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-[[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]methyl]quinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-[[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]methyl]quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-[[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]methyl]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O2/c1-25-19-9-8-16(13-20(19)26-2)18-10-12-24(23-18)14-17-6-3-5-15-7-4-11-22-21(15)17/h3-13H,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GDRMPGYCCIHCJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.147726857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NN(C=C2)CC3=CC=CC4=C3N=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NN(C=C2)CC3=CC=CC4=C3N=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.147726857 26 0 0 0 0 0 0 0 1 -1