3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid

C22H32N4O4Si — CID 169054050

About 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid

3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid (PubChem CID 169054050) has the molecular formula C22H32N4O4Si and a molecular weight of 444.61 g/mol. Its IUPAC name is 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
• PubChem CID: 169054050
• Molecular Formula: C22H32N4O4Si
• Molecular Weight: 444.61 g/mol
• Exact Mass: 444.22
• IUPAC Name: 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1nc(Cc2ccc(N3CC4CC4C3)nc2CO)cc1C(=O)O
• InChI: InChI=1S/C22H32N4O4Si/c1-31(2,3)7-6-30-14-26-20(22(28)29)10-18(24-26)9-15-4-5-21(23-19(15)13-27)25-11-16-8-17(16)12-25/h4-5,10,16-17,27H,6-9,11-14H2,1-3H3,(H,28,29)
• InChIKey: NICXGNQSPCNNNR-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 100.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.61
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid?

The IUPAC name of 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid (CID 169054050) is 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid?

The canonical SMILES for 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid is C[Si](C)(C)CCOCn1nc(Cc2ccc(N3CC4CC4C3)nc2CO)cc1C(=O)O.

What is the InChIKey of 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid?

The InChIKey is NICXGNQSPCNNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4Si/c1-31(2,3)7-6-30-14-26-20(22(28)29)10-18(24-26)9-15-4-5-21(23-19(15)13-27)25-11-16-8-17(16)12-25/h4-5,10,16-17,27H,6-9,11-14H2,1-3H3,(H,28,29).

What are the key properties of 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid?

3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid has a molecular weight of 444.61 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 169054050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).