5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

C27H34N6O3S — CID 59589806

About 5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 59589806) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is 5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 59589806
• Molecular Formula: C27H34N6O3S
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.24
• IUPAC Name: 5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: CCCCCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cn1
• InChI: InChI=1S/C27H34N6O3S/c1-2-3-6-18-37(34,35)32-21-23(20-28-32)25-8-7-9-27-29-26(30-33(25)27)19-22-10-12-24(13-11-22)36-17-16-31-14-4-5-15-31/h7-13,20-21H,2-6,14-19H2,1H3
• InChIKey: HNDDWGXRCAGRQA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 94.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 59589806) is 5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

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

The canonical SMILES for 5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is CCCCCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cn1.

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

The InChIKey is HNDDWGXRCAGRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-2-3-6-18-37(34,35)32-21-23(20-28-32)25-8-7-9-27-29-26(30-33(25)27)19-22-10-12-24(13-11-22)36-17-16-31-14-4-5-15-31/h7-13,20-21H,2-6,14-19H2,1H3.

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

5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 522.68 g/mol, XLogP of 4.03, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 59589806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).