6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate

C26H18BrClN4O5S — CID 87630281

About 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate

6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate (PubChem CID 87630281) has the molecular formula C26H18BrClN4O5S and a molecular weight of 613.88 g/mol. Its IUPAC name is 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate
• PubChem CID: 87630281
• Molecular Formula: C26H18BrClN4O5S
• Molecular Weight: 613.88 g/mol
• Exact Mass: 611.99
• IUPAC Name: 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate
• SMILES: CC(=O)OC=S(=O)=O.O=c1c2cnn(-c3ccccc3)c2nc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C23H14BrClN4O.C3H4O4S/c24-16-8-6-15(7-9-16)21-27-22-20(14-26-29(22)19-4-2-1-3-5-19)23(30)28(21)18-12-10-17(25)11-13-18;1-3(4)7-2-8(5)6/h1-14H;2H,1H3
• InChIKey: GGHOHJSFPGWPMS-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 113.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.88
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate?

The IUPAC name of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate (CID 87630281) is 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate.

What is the SMILES notation for 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate?

The canonical SMILES for 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate is CC(=O)OC=S(=O)=O.O=c1c2cnn(-c3ccccc3)c2nc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1.

What is the InChIKey of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate?

The InChIKey is GGHOHJSFPGWPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrClN4O.C3H4O4S/c24-16-8-6-15(7-9-16)21-27-22-20(14-26-29(22)19-4-2-1-3-5-19)23(30)28(21)18-12-10-17(25)11-13-18;1-3(4)7-2-8(5)6/h1-14H;2H,1H3.

What are the key properties of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate?

6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate has a molecular weight of 613.88 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one;sulfonylmethyl acetate is sourced from PubChem (CID 87630281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).