5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

C19H12Br2N4O2S — CID 4052973

About 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 4052973) has the molecular formula C19H12Br2N4O2S and a molecular weight of 520.21 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 4052973
• Molecular Formula: C19H12Br2N4O2S
• Molecular Weight: 520.21 g/mol
• Exact Mass: 517.90
• IUPAC Name: 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(Br)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C19H12Br2N4O2S/c20-12-3-1-11(2-4-12)16(26)10-28-19-23-17-15(9-22-24-17)18(27)25(19)14-7-5-13(21)6-8-14/h1-9H,10H2,(H,22,24)
• InChIKey: WDLBTFHXPBTOFK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.21
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 4052973) is 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(Br)cc1)c1ccc(Br)cc1.

What is the InChIKey of 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is WDLBTFHXPBTOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2N4O2S/c20-12-3-1-11(2-4-12)16(26)10-28-19-23-17-15(9-22-24-17)18(27)25(19)14-7-5-13(21)6-8-14/h1-9H,10H2,(H,22,24).

What are the key properties of 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?

5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 520.21 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 4052973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).