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

C24H30N4O3S — CID 142604660

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

2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate (PubChem CID 142604660) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate.

Molecular Properties

• Compound Name: 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate
• PubChem CID: 142604660
• Molecular Formula: C24H30N4O3S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.20
• IUPAC Name: 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate
• SMILES: CCOc1ncccc1-c1cc(SCCC(=O)OC=C(C)C)c2c(n1)c(C)nn2C(C)C
• InChI: InChI=1S/C24H30N4O3S/c1-7-30-24-18(9-8-11-25-24)19-13-20(32-12-10-21(29)31-14-15(2)3)23-22(26-19)17(6)27-28(23)16(4)5/h8-9,11,13-14,16H,7,10,12H2,1-6H3
• InChIKey: JOWNPYAHCKUVOL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 79.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate (CID 142604660) is 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate.

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

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

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

The InChIKey is JOWNPYAHCKUVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-7-30-24-18(9-8-11-25-24)19-13-20(32-12-10-21(29)31-14-15(2)3)23-22(26-19)17(6)27-28(23)16(4)5/h8-9,11,13-14,16H,7,10,12H2,1-6H3.

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

2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate has a molecular weight of 454.60 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylprop-1-enyl 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate is sourced from PubChem (CID 142604660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).