6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H12BrClN4O2S — CID 137174457

About 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137174457) has the molecular formula C19H12BrClN4O2S and a molecular weight of 475.76 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137174457
• Molecular Formula: C19H12BrClN4O2S
• Molecular Weight: 475.76 g/mol
• Exact Mass: 473.96
• IUPAC Name: 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)c1ccc(Br)cc1
• InChI: InChI=1S/C19H12BrClN4O2S/c20-12-6-4-11(5-7-12)16(26)10-28-19-23-17-15(18(27)24-19)9-22-25(17)14-3-1-2-13(21)8-14/h1-9H,10H2,(H,23,24,27)
• InChIKey: IXFGGGXSSFSMMR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.76
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137174457) is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)c1ccc(Br)cc1.

What is the InChIKey of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is IXFGGGXSSFSMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN4O2S/c20-12-6-4-11(5-7-12)16(26)10-28-19-23-17-15(18(27)24-19)9-22-25(17)14-3-1-2-13(21)8-14/h1-9H,10H2,(H,23,24,27).

What are the key properties of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 475.76 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137174457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).