4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid

C24H28N4O4 — CID 136959532

About 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid

4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 136959532) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 136959532
• Molecular Formula: C24H28N4O4
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.21
• IUPAC Name: 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4=CCC(C(=O)O)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C24H28N4O4/c1-4-6-18-20-21(28(3)27-18)23(29)26-22(25-20)17-13-16(11-12-19(17)32-5-2)14-7-9-15(10-8-14)24(30)31/h7,11-13,15H,4-6,8-10H2,1-3H3,(H,30,31)(H,25,26,29)
• InChIKey: MJANPKIAOVRWES-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid (CID 136959532) is 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4=CCC(C(=O)O)CC4)ccc3OCC)nc12.

What is the InChIKey of 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is MJANPKIAOVRWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-4-6-18-20-21(28(3)27-18)23(29)26-22(25-20)17-13-16(11-12-19(17)32-5-2)14-7-9-15(10-8-14)24(30)31/h7,11-13,15H,4-6,8-10H2,1-3H3,(H,30,31)(H,25,26,29).

What are the key properties of 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid?

4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 136959532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).