ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

C12H22N2O3Si — CID 121003761

IUPACethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(COCC[Si](C)(C)C)c1
InChIInChI=1S/C12H22N2O3Si/c1-5-17-12(15)11-8-13-14(9-11)10-16-6-7-18(2,3)4/h8-9H,5-7,10H2,1-4H3
InChIKeyWROHBQRAFHKQBE-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.37
Rot. Bonds7

About ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (PubChem CID 121003761) has the molecular formula C12H22N2O3Si and a molecular weight of 270.40 g/mol. Its IUPAC name is ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
PubChem CID121003761
Molecular FormulaC12H22N2O3Si
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Nameethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(COCC[Si](C)(C)C)c1
InChIInChI=1S/C12H22N2O3Si/c1-5-17-12(15)11-8-13-14(9-11)10-16-6-7-18(2,3)4/h8-9H,5-7,10H2,1-4H3
InChIKeyWROHBQRAFHKQBE-UHFFFAOYSA-N
XLogP2.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (CID 121003761) is ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(COCC[Si](C)(C)C)c1.
What is the InChIKey of ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The InChIKey is WROHBQRAFHKQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3Si/c1-5-17-12(15)11-8-13-14(9-11)10-16-6-7-18(2,3)4/h8-9H,5-7,10H2,1-4H3.
What are the key properties of ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate has a molecular weight of 270.40 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 121003761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).