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

C₂₈H₃₆N₆ — CID 159825128

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

5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 159825128) has the molecular formula C₂₈H₃₆N₆ and a molecular weight of 456.64 g/mol. Its IUPAC name is 5-[1-(3-methylbutyl)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-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 159825128
• Molecular Formula: C₂₈H₃₆N₆
• Molecular Weight: 456.64 g/mol
• Exact Mass: 456.30
• IUPAC Name: 5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: CC(C)CCn1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1
• InChI: InChI=1S/C28H36N6/c1-22(2)14-18-33-21-25(20-29-33)26-8-5-9-28-30-27(31-34(26)28)19-24-12-10-23(11-13-24)7-6-17-32-15-3-4-16-32/h5,8-13,20-22H,3-4,6-7,14-19H2,1-2H3
• InChIKey: OMJRUMRVNHOHOU-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 51.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.64
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methylbutyl)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-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 159825128) is 5-[1-(3-methylbutyl)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-methylbutyl)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-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is CC(C)CCn1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.

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

The InChIKey is OMJRUMRVNHOHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6/c1-22(2)14-18-33-21-25(20-29-33)26-8-5-9-28-30-27(31-34(26)28)19-24-12-10-23(11-13-24)7-6-17-32-15-3-4-16-32/h5,8-13,20-22H,3-4,6-7,14-19H2,1-2H3.

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

5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 456.64 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 159825128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159825128 — identifiers, structure, computed properties (public domain)

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