70694004 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 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 14 19 22 26 5 10 17 9 18 15 7 8 12 9 11 10 15 13 27 16 28 18 29 14 30 16 31 32 20 21 33 22 34 35 23 36 24 37 38 39 25 40 25 41 42 43 44 45 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 3.7205 2.8641 6.7506 7.2506 7.7506 7.2506 6.3846 7.2506 6.3846 6.4416 5.4906 8.1166 5.4906 4.5846 8.0596 4.5846 6.1628 8.1166 3.7243 6.5696 5.1683 2.8602 5.9818 4.5805 4.9872 2 5.8519 5.4978 8.6536 5.4978 8.6493 4.0488 8.6536 3.9386 4.3345 7.1862 4.9161 2.6459 2.2501 6.2339 3.9639 4.6228 1.6879 1.4643 2.3121 -2.044 -4.5473 2.519 -2.0198 2.519 -0.0198 -0.5198 0.9802 -1.5198 1.568 0.0149 -0.5198 -2.0545 -1.5406 1.568 -0.499 3.328 -1.5198 -3.044 4.2416 3.2235 -3.5473 5.0506 4.0325 4.9461 -5.0506 1.3764 0.6348 -0.2098 -2.6744 1.3764 -0.1869 -1.8298 -3.6257 -2.9339 4.3064 2.6571 -2.9655 -3.6573 5.617 3.9677 5.4477 -4.5149 -5.3627 -5.5864 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 4 5 6 6 7 7 8 8 9 11 12 13 14 17 17 20 21 23 24 5 10 9 18 15 7 12 9 11 10 15 13 16 18 14 16 20 21 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 430 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C6080000000000000B1FC00001E00080000000C0CE19E063EC6F2081400A20334674400928C2031A22018D8203E6C980D26E2C4F1DB86BC28E6C819CAE80790D0F30EA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(2-methoxyethoxy)-4-(1-phenyl-4-pyrazolyl)quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H19N3O2/c1-25-11-12-26-18-7-8-20-19(9-10-22-21(20)13-18)16-14-23-24(15-16)17-5-3-2-4-6-17/h2-10,13-15H,11-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HHYCDNQUPPMKKX-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 2021.10.14 345.147726857 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H19N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=CC2=NC=CC(=C2C=C1)C3=CN(N=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=CC2=NC=CC(=C2C=C1)C3=CN(N=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.147726857 26 0 0 0 0 0 0 0 1 -1