3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid

C28H32N4O5 — CID 18431502

About 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid

3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (PubChem CID 18431502) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
• PubChem CID: 18431502
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
• SMILES: CCCc1nn(C)c2c(=O)n(CCOc3ccc(CC(Oc4ccccc4)C(=O)O)cc3)c(CC)nc12
• InChI: InChI=1S/C28H32N4O5/c1-4-9-22-25-26(31(3)30-22)27(33)32(24(5-2)29-25)16-17-36-20-14-12-19(13-15-20)18-23(28(34)35)37-21-10-7-6-8-11-21/h6-8,10-15,23H,4-5,9,16-18H2,1-3H3,(H,34,35)
• InChIKey: DRPVKFGJSHSDFA-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 108.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?

The IUPAC name of 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (CID 18431502) is 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?

The canonical SMILES for 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid is CCCc1nn(C)c2c(=O)n(CCOc3ccc(CC(Oc4ccccc4)C(=O)O)cc3)c(CC)nc12.

What is the InChIKey of 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?

The InChIKey is DRPVKFGJSHSDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-4-9-22-25-26(31(3)30-22)27(33)32(24(5-2)29-25)16-17-36-20-14-12-19(13-15-20)18-23(28(34)35)37-21-10-7-6-8-11-21/h6-8,10-15,23H,4-5,9,16-18H2,1-3H3,(H,34,35).

What are the key properties of 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?

3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid has a molecular weight of 504.59 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid is sourced from PubChem (CID 18431502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).