71117778 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 8 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 8 4 6 8 5 7 10 5 23 24 25 26 9 27 28 8 11 12 29 30 13 31 13 32 14 33 34 15 35 36 37 16 17 18 19 20 38 21 39 22 40 22 41 42 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 1 2 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 41 42 6.3301 5.4641 7.1962 5.4641 6.3301 4.5981 7.1962 6.3301 3.732 8.1424 8.1424 2.866 8.726 2 9.726 10.726 11.726 12.226 12.226 13.226 13.226 13.726 5.252 4.8535 6.7287 5.9316 4.1996 4.9966 4.1306 3.3335 8.335 8.335 2.4675 3.2646 2.31 1.4631 1.69 11.916 11.916 13.536 13.536 14.346 -1.5 -0 1 1 1.5 -0.5 -0 -0.5 -0 1.3047 -0.3047 -0.5 0.5 -0 0.5 0.5 0.5 -0.366 1.366 -0.366 1.366 0.5 1.5826 0.8923 1.975 1.975 -0.9749 -0.9749 0.4749 0.4749 1.8941 -0.8941 -0.9749 -0.9749 0.5369 0.31 -0.5369 -0.903 1.903 -0.903 1.903 0.5 8 8 8 8 8 8 8 8 8 8 8 3 3 7 10 11 17 17 18 19 20 21 7 10 11 13 13 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 455 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000001600000003C400000000000005801C000001E00000000000C08C19E043E80930C1000E8133577540882802037022008D821B864D80860F2C095B1942108608600C8C9871881000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-7-(2-phenylethynyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20N2O/c1-2-3-11-20-12-13-21-15-17(14-18(21)19(20)22)10-9-16-7-5-4-6-8-16/h4-8,14-15H,2-3,11-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZXYDBZCYFFBKFW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.157563266 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1CCN2C=C(C=C2C1=O)C#CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1CCN2C=C(C=C2C1=O)C#CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.157563266 22 0 0 0 0 0 0 0 1 -1