propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate

C23H30N4O4S — CID 138726755

About propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate

propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate (PubChem CID 138726755) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate
• PubChem CID: 138726755
• Molecular Formula: C23H30N4O4S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.20
• IUPAC Name: propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate
• SMILES: CCOc1ncccc1-c1cc(SCCC(=O)OOC(C)C)c2c(n1)c(C)nn2C(C)C
• InChI: InChI=1S/C23H30N4O4S/c1-7-29-23-17(9-8-11-24-23)18-13-19(32-12-10-20(28)31-30-15(4)5)22-21(25-18)16(6)26-27(22)14(2)3/h8-9,11,13-15H,7,10,12H2,1-6H3
• InChIKey: MHYRSVPMFFMGEW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 88.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate?

The IUPAC name of propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate (CID 138726755) is propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate.

What is the SMILES notation for propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate?

The canonical SMILES for propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate is CCOc1ncccc1-c1cc(SCCC(=O)OOC(C)C)c2c(n1)c(C)nn2C(C)C.

What is the InChIKey of propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate?

The InChIKey is MHYRSVPMFFMGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-7-29-23-17(9-8-11-24-23)18-13-19(32-12-10-20(28)31-30-15(4)5)22-21(25-18)16(6)26-27(22)14(2)3/h8-9,11,13-15H,7,10,12H2,1-6H3.

What are the key properties of propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate?

propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate has a molecular weight of 458.58 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropaneperoxoate is sourced from PubChem (CID 138726755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).