68085564 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 8 8 7 7 7 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 2 2 3 3 3 4 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 14 21 19 23 4 6 10 7 8 13 11 12 24 8 15 16 13 14 17 15 25 26 27 28 29 30 31 18 16 32 33 20 34 19 35 20 36 22 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 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 6.3981 2.868 9.7128 9.0437 6.3981 10.7073 8.1301 7.2641 5.532 9.2128 11.2951 11.1141 5.532 6.3981 8.2346 7.2641 4.6381 4.6381 3.732 3.732 7.2641 7.2641 2 11.3239 9.465 10.7935 11.6595 11.7967 11.6805 11.3662 10.5477 7.7739 7.801 4.6453 4.6453 3.1963 7.4762 7.8747 7.8841 7.2641 6.6441 2.3079 1.4619 1.6921 1.3512 -1.6729 -1.9852 -1.2421 -1.6488 -1.8807 -1.6488 -1.1488 -0.1488 -2.8512 -2.6897 -0.9671 -1.1488 0.3512 -2.6433 -0.1488 0.3859 -1.6834 -1.1696 -0.128 1.8512 2.8512 -1.1763 -1.8159 -3.4176 -3.0541 -3.1913 -2.3252 -1.2193 -0.4007 -0.7149 -3.0582 0.1612 1.0058 -2.3034 0.1841 1.2686 1.9589 2.8512 3.4712 2.8512 -0.6381 -0.8683 -1.7144 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 7 8 9 9 9 10 13 14 17 18 19 4 10 7 8 13 15 16 13 14 17 15 18 16 20 19 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 379 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 00000371E07B30000000000000000000000000000001600000003C4000000000000000B1FC00001E00080000000C2CE19E063EC6F2081400A20334674400928C2031A22018D8203E6C980C66E2C4F1DB96BC28E6C819C8E807B0F0EF0E20000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-2-(1-isopropylpyrazol-3-yl)-7-methoxy-quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-7-methoxy-2-(1-propan-2-yl-3-pyrazolyl)quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-7-methoxy-2-(1-propan-2-ylpyrazol-3-yl)quinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-7-methoxy-2-(1-propan-2-ylpyrazol-3-yl)quinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-7-methoxy-2-(1-propan-2-ylpyrazol-3-yl)quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-2-(1-isopropylpyrazol-3-yl)-7-methoxy-quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N3O2/c1-5-23-18-11-17(15-8-9-21(20-15)12(2)3)19-16-10-13(22-4)6-7-14(16)18/h6-12H,5H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IQTWUNUUZSLKLL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.16337692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC(=NC2=C1C=CC(=C2)OC)C3=NN(C=C3)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC(=NC2=C1C=CC(=C2)OC)C3=NN(C=C3)C(C)C 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 2021.05.07 311.16337692 23 0 0 0 0 0 0 0 1 -1