2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid

C21H29N5O4Si — CID 156733828

About 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid

2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid (PubChem CID 156733828) has the molecular formula C21H29N5O4Si and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid
• PubChem CID: 156733828
• Molecular Formula: C21H29N5O4Si
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.20
• IUPAC Name: 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid
• SMILES: Cc1cc(-c2c(C(C)C)c(C(=O)C(=O)O)nn2COCC[Si](C)(C)C)cn2ncnc12
• InChI: InChI=1S/C21H29N5O4Si/c1-13(2)16-17(19(27)21(28)29)24-26(12-30-7-8-31(4,5)6)18(16)15-9-14(3)20-22-11-23-25(20)10-15/h9-11,13H,7-8,12H2,1-6H3,(H,28,29)
• InChIKey: VBQSWIKGTFFREA-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid?

The IUPAC name of 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid (CID 156733828) is 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid.

What is the SMILES notation for 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid?

The canonical SMILES for 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid is Cc1cc(-c2c(C(C)C)c(C(=O)C(=O)O)nn2COCC[Si](C)(C)C)cn2ncnc12.

What is the InChIKey of 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid?

The InChIKey is VBQSWIKGTFFREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4Si/c1-13(2)16-17(19(27)21(28)29)24-26(12-30-7-8-31(4,5)6)18(16)15-9-14(3)20-22-11-23-25(20)10-15/h9-11,13H,7-8,12H2,1-6H3,(H,28,29).

What are the key properties of 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid?

2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid has a molecular weight of 443.58 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 156733828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).