71119168 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 10 10 11 11 11 12 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 8 4 6 8 5 7 9 5 23 24 25 26 11 12 27 8 10 13 28 13 29 30 31 32 33 34 35 14 15 16 17 19 18 36 20 22 21 37 21 38 39 40 41 42 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 3 1 1 2 2 1 1 1 1 1 2 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 4.5981 3.732 5.4641 3.732 4.5981 2.866 5.4641 4.5981 6.4103 6.4103 2 2.866 6.9939 7.9939 8.9939 9.9939 10.4939 11.4939 10.4939 11.9939 11.4939 11.9939 3.52 3.1215 4.9966 4.1996 2.866 6.6029 6.6029 2.31 1.4631 1.69 2.246 2.866 3.486 10.1839 10.1839 12.6139 11.8039 11.457 12.3039 12.5309 -1.5 -0 1 1 1.5 -0.5 -0 -0.5 1.3047 -0.3047 -0 -1.5 0.5 0.5 0.5 0.5 -0.366 -0.366 1.366 0.5 1.366 -1.232 1.5826 0.8923 1.975 1.975 0.12 1.894 -0.8941 0.5369 0.31 -0.5369 -1.5 -2.12 -1.5 -0.903 1.903 0.5 1.903 -1.542 -1.769 -0.9221 8 8 8 8 8 8 8 8 8 8 8 3 3 7 9 10 16 16 17 18 19 20 7 9 10 13 13 17 19 18 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 486 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003C400000000000005801C000001E00000000000C28C19E043E80930C1000E8133577540882802037022008D821B864D80860F2C095B1942108608600C8C9871881400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-isopropyl-7-[2-(m-tolyl)ethynyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[2-(3-methylphenyl)ethynyl]-2-propan-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[2-(3-methylphenyl)ethynyl]-2-propan-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[2-(3-methylphenyl)ethynyl]-2-propan-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[2-(3-methylphenyl)ethynyl]-2-propan-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-isopropyl-7-[2-(m-tolyl)ethynyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O/c1-14(2)21-10-9-20-13-17(12-18(20)19(21)22)8-7-16-6-4-5-15(3)11-16/h4-6,11-14H,9-10H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AYKLLFUIZPCSFP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.157563266 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)C#CC2=CN3CCN(C(=O)C3=C2)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)C#CC2=CN3CCN(C(=O)C3=C2)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.157563266 22 0 0 0 0 0 0 0 1 -1