45589299 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 16 8 7 7 7 7 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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 11 10 10 11 12 5 9 13 8 9 24 25 8 9 10 11 14 15 16 17 18 26 19 27 20 28 21 29 22 30 22 31 23 32 23 33 34 35 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 5.2788 5.2788 5 8.0687 7.4851 7.7957 6.5388 6.5388 7.4851 5.5878 5.5878 4 9.0687 3.5 3.5 9.5687 9.5687 2.5 2.5 10.5687 10.5687 2 11.0687 7.3817 8.4024 3.81 3.81 9.2587 9.2587 2.19 2.19 10.8787 10.8787 1.38 11.6887 -1.9884 1.5318 -0.2283 -0.2283 -1.0331 1.5269 0.2717 -0.7283 0.5764 0.5807 -1.0373 -0.2283 -0.2283 0.6377 -1.0944 0.6377 -1.0944 0.6377 -1.0944 0.6377 -1.0944 -0.2283 -0.2283 1.9884 1.6548 1.1746 -1.6313 1.1746 -1.6313 1.1746 -1.6313 1.1746 -1.6313 -0.2283 -0.2283 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 7 7 12 12 13 13 14 15 16 17 18 19 20 21 5 9 8 8 9 14 15 16 17 18 19 20 21 22 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 487 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BA000400000000000000000000000000162C0000030600000000016000001D000001E04180000000C0881DE0031F093480000AE03277274009204232502081C98212064D888607AC0D1D194A588708C02C8C9671400000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2,5-diphenyl-6-thioxo-pyrrolo[3,4-c]pyrazol-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2,5-diphenyl-6-sulfanylidene-4-pyrrolo[3,4-c]pyrazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2,5-diphenyl-6-sulfanylidenepyrrolo[3,4-c]pyrazol-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2,5-diphenyl-6-sulfanylidenepyrrolo[3,4-c]pyrazol-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-azanyl-2,5-diphenyl-6-sulfanylidene-pyrrolo[3,4-c]pyrazol-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2,5-diphenyl-6-thioxo-pyrrolo[3,4-c]pyrazol-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H12N4OS/c18-15-13-14(19-21(15)12-9-5-2-6-10-12)17(23)20(16(13)22)11-7-3-1-4-8-11/h1-10H,18H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JNWBEVQRJQKPBE-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 2021.10.14 320.07318219 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H12N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C(=C3C(=N2)C(=S)N(C3=O)C4=CC=CC=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C(=C3C(=N2)C(=S)N(C3=O)C4=CC=CC=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.07318219 23 0 0 0 0 0 0 0 1 -1