5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

C₂₆H₃₂N₆O₂S — CID 158110479

About 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 158110479) has the molecular formula C₂₆H₃₂N₆O₂S and a molecular weight of 492.65 g/mol. Its IUPAC name is 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 158110479
• Molecular Formula: C₂₆H₃₂N₆O₂S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.23
• IUPAC Name: 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: CCCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1
• InChI: InChI=1S/C26H32N6O2S/c1-2-17-35(33,34)31-20-23(19-27-31)24-8-5-9-26-28-25(29-32(24)26)18-22-12-10-21(11-13-22)7-6-16-30-14-3-4-15-30/h5,8-13,19-20H,2-4,6-7,14-18H2,1H3
• InChIKey: KRRJVPDVCPYEDC-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 85.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?

The IUPAC name of 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 158110479) is 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

What is the SMILES notation for 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?

The canonical SMILES for 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is CCCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.

What is the InChIKey of 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?

The InChIKey is KRRJVPDVCPYEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-2-17-35(33,34)31-20-23(19-27-31)24-8-5-9-26-28-25(29-32(24)26)18-22-12-10-21(11-13-22)7-6-16-30-14-3-4-15-30/h5,8-13,19-20H,2-4,6-7,14-18H2,1H3.

What are the key properties of 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?

5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 492.65 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 158110479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158110479 — identifiers, structure, computed properties (public domain)

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