[5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid

C12H20BN3O3SSi — CID 58405547

IUPAC[5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid
SMILESC[Si](C)(C)CCOCn1ncc(B(O)O)c1-c1nccs1
InChIInChI=1S/C12H20BN3O3SSi/c1-21(2,3)7-5-19-9-16-11(12-14-4-6-20-12)10(8-15-16)13(17)18/h4,6,8,17-18H,5,7,9H2,1-3H3
InChIKeyAUJLTXZXFIMRHR-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.00
Rot. Bonds7

About [5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid

[5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid (PubChem CID 58405547) has the molecular formula C12H20BN3O3SSi and a molecular weight of 325.27 g/mol. Its IUPAC name is [5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid
PubChem CID58405547
Molecular FormulaC12H20BN3O3SSi
Molecular Weight325.27 g/mol
Exact Mass325.11
IUPAC Name[5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid
SMILESC[Si](C)(C)CCOCn1ncc(B(O)O)c1-c1nccs1
InChIInChI=1S/C12H20BN3O3SSi/c1-21(2,3)7-5-19-9-16-11(12-14-4-6-20-12)10(8-15-16)13(17)18/h4,6,8,17-18H,5,7,9H2,1-3H3
InChIKeyAUJLTXZXFIMRHR-UHFFFAOYSA-N
XLogP1.00
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.00
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 [5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid (CID 58405547) is [5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid is C[Si](C)(C)CCOCn1ncc(B(O)O)c1-c1nccs1.
What is the InChIKey of [5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid?
The InChIKey is AUJLTXZXFIMRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BN3O3SSi/c1-21(2,3)7-5-19-9-16-11(12-14-4-6-20-12)10(8-15-16)13(17)18/h4,6,8,17-18H,5,7,9H2,1-3H3.
What are the key properties of [5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid?
[5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid has a molecular weight of 325.27 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 58405547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).