cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane

C25H34N4O5 — CID 142117557

About cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane

cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane (PubChem CID 142117557) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane.

Molecular Properties

• Compound Name: cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane
• PubChem CID: 142117557
• Molecular Formula: C25H34N4O5
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.25
• IUPAC Name: cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane
• SMILES: C=CCOc1cccc(C(C(=O)OC2CCCCC2)n2cnc3c(c2=O)C(O)N(C)N3)c1.CC
• InChI: InChI=1S/C23H28N4O5.C2H6/c1-3-12-31-17-11-7-8-15(13-17)19(23(30)32-16-9-5-4-6-10-16)27-14-24-20-18(22(27)29)21(28)26(2)25-20;1-2/h3,7-8,11,13-14,16,19,21,25,28H,1,4-6,9-10,12H2,2H3;1-2H3
• InChIKey: IOZNMJCMDGBXGT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane?

The IUPAC name of cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane (CID 142117557) is cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane.

What is the SMILES notation for cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane?

The canonical SMILES for cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane is C=CCOc1cccc(C(C(=O)OC2CCCCC2)n2cnc3c(c2=O)C(O)N(C)N3)c1.CC.

What is the InChIKey of cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane?

The InChIKey is IOZNMJCMDGBXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5.C2H6/c1-3-12-31-17-11-7-8-15(13-17)19(23(30)32-16-9-5-4-6-10-16)27-14-24-20-18(22(27)29)21(28)26(2)25-20;1-2/h3,7-8,11,13-14,16,19,21,25,28H,1,4-6,9-10,12H2,2H3;1-2H3.

What are the key properties of cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane?

cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane has a molecular weight of 470.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-(3-hydroxy-2-methyl-4-oxo-1,3-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;ethane is sourced from PubChem (CID 142117557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).