ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

C15H24N2O3Si — CID 163216453

IUPACethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCC#Cc1nn(COCC[Si](C)(C)C)cc1C(=O)OCC
InChIInChI=1S/C15H24N2O3Si/c1-6-8-14-13(15(18)20-7-2)11-17(16-14)12-19-9-10-21(3,4)5/h11H,7,9-10,12H2,1-5H3
InChIKeyDKXHMTRJHMNXPL-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.74
Rot. Bonds7

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

ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (PubChem CID 163216453) has the molecular formula C15H24N2O3Si and a molecular weight of 308.45 g/mol. Its IUPAC name is ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
PubChem CID163216453
Molecular FormulaC15H24N2O3Si
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nameethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCC#Cc1nn(COCC[Si](C)(C)C)cc1C(=O)OCC
InChIInChI=1S/C15H24N2O3Si/c1-6-8-14-13(15(18)20-7-2)11-17(16-14)12-19-9-10-21(3,4)5/h11H,7,9-10,12H2,1-5H3
InChIKeyDKXHMTRJHMNXPL-UHFFFAOYSA-N
XLogP2.74
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657
ethyl 5-hydroxy-4-oxo-1-(2-trimethylsilylethoxymethyl)pyridazine-3-carboxylate
CID 140713204
ethyl 5-formyl-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
CID 90036511
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
ethyl 6-oxo-1-(2-trimethylsilylethoxymethyl)pyrimidine-4-carboxylate
CID 59006647
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 70496280
ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate
CID 156678789
ethyl 4,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxylate
CID 59180122
methyl 4-nitroso-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 175614777
2-[(4-chloro-3-methylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156901511
ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate
CID 166028164

Frequently Asked Questions

What is the IUPAC name of ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (CID 163216453) is ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is CC#Cc1nn(COCC[Si](C)(C)C)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The InChIKey is DKXHMTRJHMNXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3Si/c1-6-8-14-13(15(18)20-7-2)11-17(16-14)12-19-9-10-21(3,4)5/h11H,7,9-10,12H2,1-5H3.
What are the key properties of ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate has a molecular weight of 308.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 163216453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).