ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

C12H21BrN2O3Si — CID 135086329

IUPACethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(COCC[Si](C)(C)C)nc1Br
InChIInChI=1S/C12H21BrN2O3Si/c1-5-18-12(16)10-8-15(14-11(10)13)9-17-6-7-19(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyBQJOLKAJVHMVSF-UHFFFAOYSA-N
MW349.30 g/mol
LogP3.13
Rot. Bonds7

About ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (PubChem CID 135086329) has the molecular formula C12H21BrN2O3Si and a molecular weight of 349.30 g/mol. Its IUPAC name is ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
PubChem CID135086329
Molecular FormulaC12H21BrN2O3Si
Molecular Weight349.30 g/mol
Exact Mass348.05
IUPAC Nameethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(COCC[Si](C)(C)C)nc1Br
InChIInChI=1S/C12H21BrN2O3Si/c1-5-18-12(16)10-8-15(14-11(10)13)9-17-6-7-19(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyBQJOLKAJVHMVSF-UHFFFAOYSA-N
XLogP3.13
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.13
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 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (CID 135086329) is ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(COCC[Si](C)(C)C)nc1Br.
What is the InChIKey of ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The InChIKey is BQJOLKAJVHMVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O3Si/c1-5-18-12(16)10-8-15(14-11(10)13)9-17-6-7-19(2,3)4/h8H,5-7,9H2,1-4H3.
What are the key properties of ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate has a molecular weight of 349.30 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135086329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).