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

IUPAC3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(Cc2ccc(N3CC4CC4C3)nc2CO)cc1C(=O)O
InChIInChI=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)
InChIKeyNICXGNQSPCNNNR-UHFFFAOYSA-N
MW444.61 g/mol
LogP2.83
Rot. Bonds10

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 Name3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
PubChem CID169054050
Molecular FormulaC22H32N4O4Si
Molecular Weight444.61 g/mol
Exact Mass444.22
IUPAC Name3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(Cc2ccc(N3CC4CC4C3)nc2CO)cc1C(=O)O
InChIInChI=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)
InChIKeyNICXGNQSPCNNNR-UHFFFAOYSA-N
XLogP2.83
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).