6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C106H79BBr2Cl4N18O12S4 — CID 159290306

About 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 159290306) has the molecular formula C106H79BBr2Cl4N18O12S4 and a molecular weight of 2237.61 g/mol. Its IUPAC name is 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 159290306
• Molecular Formula: C106H79BBr2Cl4N18O12S4
• Molecular Weight: 2237.61 g/mol
• Exact Mass: 2232.22
• IUPAC Name: 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC1(C)OB(c2ccc(-c3nc4c(cnn4-c4cccc(S(C)(=O)=O)c4)c(=O)n3-c3ccc(Cl)cc3)cc2)OC1(C)C.CS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5cnccn5)cc4)nc32)c1.CS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(Br)cc4)nc32)c1.CSc1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(Br)cc4)nc32)c1
• InChI: InChI=1S/C30H28BClN4O5S.C28H19ClN6O3S.C24H16BrClN4O3S.C24H16BrClN4OS/c1-29(2)30(3,4)41-31(40-29)20-11-9-19(10-12-20)26-34-27-25(28(37)35(26)22-15-13-21(32)14-16-22)18-33-36(27)23-7-6-8-24(17-23)42(5,38)39;1-39(37,38)23-4-2-3-22(15-23)35-27-24(16-32-35)28(36)34(21-11-9-20(29)10-12-21)26(33-27)19-7-5-18(6-8-19)25-17-30-13-14-31-25;1-34(32,33)20-4-2-3-19(13-20)30-23-21(14-27-30)24(31)29(18-11-9-17(26)10-12-18)22(28-23)15-5-7-16(25)8-6-15;1-32-20-4-2-3-19(13-20)30-23-21(14-27-30)24(31)29(18-11-9-17(26)10-12-18)22(28-23)15-5-7-16(25)8-6-15/h6-18H,1-5H3;2-17H,1H3;2-14H,1H3;2-14H,1H3
• InChIKey: LAALDNKNTYDBAJ-UHFFFAOYSA-N
• XLogP: 20.78
• TPSA: 357.50 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2237.61
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 159290306) is 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is CC1(C)OB(c2ccc(-c3nc4c(cnn4-c4cccc(S(C)(=O)=O)c4)c(=O)n3-c3ccc(Cl)cc3)cc2)OC1(C)C.CS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5cnccn5)cc4)nc32)c1.CS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(Br)cc4)nc32)c1.CSc1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(Br)cc4)nc32)c1.

What is the InChIKey of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is LAALDNKNTYDBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BClN4O5S.C28H19ClN6O3S.C24H16BrClN4O3S.C24H16BrClN4OS/c1-29(2)30(3,4)41-31(40-29)20-11-9-19(10-12-20)26-34-27-25(28(37)35(26)22-15-13-21(32)14-16-22)18-33-36(27)23-7-6-8-24(17-23)42(5,38)39;1-39(37,38)23-4-2-3-22(15-23)35-27-24(16-32-35)28(36)34(21-11-9-20(29)10-12-21)26(33-27)19-7-5-18(6-8-19)25-17-30-13-14-31-25;1-34(32,33)20-4-2-3-19(13-20)30-23-21(14-27-30)24(31)29(18-11-9-17(26)10-12-18)22(28-23)15-5-7-16(25)8-6-15;1-32-20-4-2-3-19(13-20)30-23-21(14-27-30)24(31)29(18-11-9-17(26)10-12-18)22(28-23)15-5-7-16(25)8-6-15/h6-18H,1-5H3;2-17H,1H3;2-14H,1H3;2-14H,1H3.

What are the key properties of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 2237.61 g/mol, XLogP of 20.78, 18 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;6-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 159290306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).