839988 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 8 8 7 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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 14 15 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 12 13 8 12 13 5 14 24 15 16 39 40 9 10 11 14 15 12 17 13 18 16 19 22 23 20 20 25 21 26 21 27 28 29 30 31 32 33 34 35 36 37 38 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 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 2.028 5.4921 3.7601 4.2601 3.2601 2.8349 3.7601 3.7601 2.894 4.6261 3.744 2.894 4.6261 4.5691 2.9511 2.8669 2.0346 5.5361 4.642 2.0212 5.5441 5.5202 2 4.8479 1.5 6.0694 4.6397 1.4782 6.0823 5.3286 6.1098 5.7117 1.8084 1.4103 2.1916 5.3494 5.2123 4.3463 2.2883 3.3617 0.7415 0.7415 0.7415 3.2803 3.2803 -3.7623 -1.2586 1.7414 -0.7585 -0.7585 -2.3001 0.2415 0.2415 2.3292 2.3292 -2.7628 -1.2533 -1.2654 -2.8278 -2.2449 -2.307 2.0202 2.0202 4.0893 -0.9394 -0.9492 -3.4478 -2.5443 -2.6149 1.4306 1.8286 2.6099 2.6099 1.8286 1.4306 3.7249 4.5909 4.4537 -4.055 -4.0893 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 7 7 7 8 8 9 10 11 11 16 17 18 19 5 14 15 9 10 11 14 15 17 18 16 19 20 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 553 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C6080000000000000F1D400001E00180000000C08819E0432C0D3480000AA032572540092040025920018D8213874D8086032C0D5D194A508609C20C8C987188BC09E88000240001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-2-(1,3,5-trimethyl-4-pyrazolyl)benzo[de]isoquinoline-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-azanyl-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N4O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,19H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OJJIQVMOZAXPHT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.12732577 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NN1C)C)N2C(=O)C3=C4C(=C(C=C3)N)C=CC=C4C2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NN1C)C)N2C(=O)C3=C4C(=C(C=C3)N)C=CC=C4C2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.12732577 24 0 0 0 0 0 0 0 1 -1