ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate

C28H30N4O5 — CID 20863765

About ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate

ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate (PubChem CID 20863765) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate
• PubChem CID: 20863765
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)CCc2c(C)n(CC)c3cc(-c4ccccc4OC)nn3c2=O)c1
• InChI: InChI=1S/C28H30N4O5/c1-5-31-18(3)21(14-15-25(33)29-20-11-9-10-19(16-20)28(35)37-6-2)27(34)32-26(31)17-23(30-32)22-12-7-8-13-24(22)36-4/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,29,33)
• InChIKey: CYVVHSCARGJWSJ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?

The IUPAC name of ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate (CID 20863765) is ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate.

What is the SMILES notation for ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?

The canonical SMILES for ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCc2c(C)n(CC)c3cc(-c4ccccc4OC)nn3c2=O)c1.

What is the InChIKey of ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?

The InChIKey is CYVVHSCARGJWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-5-31-18(3)21(14-15-25(33)29-20-11-9-10-19(16-20)28(35)37-6-2)27(34)32-26(31)17-23(30-32)22-12-7-8-13-24(22)36-4/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,29,33).

What are the key properties of ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?

ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate has a molecular weight of 502.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate is sourced from PubChem (CID 20863765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).