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

C24H31LiN4O5 — CID 23708961

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

lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate (PubChem CID 23708961) has the molecular formula C24H31LiN4O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate
• PubChem CID: 23708961
• Molecular Formula: C24H31LiN4O5
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.25
• IUPAC Name: lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate
• SMILES: CCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@@H](OCC)C(=O)[O-])cc3)c(CC)nc12.[Li+]
• InChI: InChI=1S/C24H32N4O5.Li/c1-5-8-18-21-22(27(4)26-18)23(29)28(20(6-2)25-21)13-14-33-17-11-9-16(10-12-17)15-19(24(30)31)32-7-3;/h9-12,19H,5-8,13-15H2,1-4H3,(H,30,31);/q;+1/p-1/t19-;/m1./s1
• InChIKey: JWXFVVCDYBJNIX-FSRHSHDFSA-M
• XLogP: -1.57
• TPSA: 111.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate (CID 23708961) is lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate.

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

The canonical SMILES for lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate is CCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@@H](OCC)C(=O)[O-])cc3)c(CC)nc12.[Li+].

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

The InChIKey is JWXFVVCDYBJNIX-FSRHSHDFSA-M. The full InChI is InChI=1S/C24H32N4O5.Li/c1-5-8-18-21-22(27(4)26-18)23(29)28(20(6-2)25-21)13-14-33-17-11-9-16(10-12-17)15-19(24(30)31)32-7-3;/h9-12,19H,5-8,13-15H2,1-4H3,(H,30,31);/q;+1/p-1/t19-;/m1./s1.

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

lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate has a molecular weight of 462.48 g/mol, XLogP of -1.57, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 23708961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).