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

C31H34N6O3S — CID 159926023

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

5-[1-[(3-methoxyphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 159926023) has the molecular formula C31H34N6O3S and a molecular weight of 570.72 g/mol. Its IUPAC name is 5-[1-[(3-methoxyphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 5-[1-[(3-methoxyphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 159926023
• Molecular Formula: C31H34N6O3S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.24
• IUPAC Name: 5-[1-[(3-methoxyphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: COc1cccc(CS(=O)(=O)n2cc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cn2)c1
• InChI: InChI=1S/C31H34N6O3S/c1-40-28-9-4-7-26(19-28)23-41(38,39)36-22-27(21-32-36)29-10-5-11-31-33-30(34-37(29)31)20-25-14-12-24(13-15-25)8-6-18-35-16-2-3-17-35/h4-5,7,9-15,19,21-22H,2-3,6,8,16-18,20,23H2,1H3
• InChIKey: GOYNWUFYKAVKDO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 94.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[1-[(3-methoxyphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 159926023) is 5-[1-[(3-methoxyphenyl)methylsulfonyl]pyrazol-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-[(3-methoxyphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?

The canonical SMILES for 5-[1-[(3-methoxyphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is COc1cccc(CS(=O)(=O)n2cc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cn2)c1.

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

The InChIKey is GOYNWUFYKAVKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-40-28-9-4-7-26(19-28)23-41(38,39)36-22-27(21-32-36)29-10-5-11-31-33-30(34-37(29)31)20-25-14-12-24(13-15-25)8-6-18-35-16-2-3-17-35/h4-5,7,9-15,19,21-22H,2-3,6,8,16-18,20,23H2,1H3.

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

5-[1-[(3-methoxyphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 570.72 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(3-methoxyphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 159926023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).