3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate

C26H36N4O6S — CID 59868518

About 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate

3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate (PubChem CID 59868518) has the molecular formula C26H36N4O6S and a molecular weight of 532.66 g/mol. Its IUPAC name is 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate.

Molecular Properties

• Compound Name: 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate
• PubChem CID: 59868518
• Molecular Formula: C26H36N4O6S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.24
• IUPAC Name: 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate
• SMILES: CCCOc1ccc(S(=O)(=O)N(CC)CCCOC(C)=O)cc1-c1cc2c(CCC)nn(C)c2c(=O)[nH]1
• InChI: InChI=1S/C26H36N4O6S/c1-6-10-22-21-17-23(27-26(32)25(21)29(5)28-22)20-16-19(11-12-24(20)36-14-7-2)37(33,34)30(8-3)13-9-15-35-18(4)31/h11-12,16-17H,6-10,13-15H2,1-5H3,(H,27,32)
• InChIKey: ZLBXRGUHUZHYLY-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 123.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate?

The IUPAC name of 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate (CID 59868518) is 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate.

What is the SMILES notation for 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate?

The canonical SMILES for 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate is CCCOc1ccc(S(=O)(=O)N(CC)CCCOC(C)=O)cc1-c1cc2c(CCC)nn(C)c2c(=O)[nH]1.

What is the InChIKey of 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate?

The InChIKey is ZLBXRGUHUZHYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6S/c1-6-10-22-21-17-23(27-26(32)25(21)29(5)28-22)20-16-19(11-12-24(20)36-14-7-2)37(33,34)30(8-3)13-9-15-35-18(4)31/h11-12,16-17H,6-10,13-15H2,1-5H3,(H,27,32).

What are the key properties of 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate?

3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate has a molecular weight of 532.66 g/mol, XLogP of 3.63, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate is sourced from PubChem (CID 59868518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).