ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate

C21H40N2O5Si2 — CID 155679523

IUPACethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(CC=O)O[Si](C)(C)C(C)(C)C)nn1COCC[Si](C)(C)C
InChIInChI=1S/C21H40N2O5Si2/c1-10-27-20(25)18-15-17(22-23(18)16-26-13-14-29(5,6)7)19(11-12-24)28-30(8,9)21(2,3)4/h12,15,19H,10-11,13-14,16H2,1-9H3
InChIKeyAQSSNUWWRUJISD-UHFFFAOYSA-N
MW456.73 g/mol
LogP5.02
Rot. Bonds12

About ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate

ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate (PubChem CID 155679523) has the molecular formula C21H40N2O5Si2 and a molecular weight of 456.73 g/mol. Its IUPAC name is ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
PubChem CID155679523
Molecular FormulaC21H40N2O5Si2
Molecular Weight456.73 g/mol
Exact Mass456.25
IUPAC Nameethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(CC=O)O[Si](C)(C)C(C)(C)C)nn1COCC[Si](C)(C)C
InChIInChI=1S/C21H40N2O5Si2/c1-10-27-20(25)18-15-17(22-23(18)16-26-13-14-29(5,6)7)19(11-12-24)28-30(8,9)21(2,3)4/h12,15,19H,10-11,13-14,16H2,1-9H3
InChIKeyAQSSNUWWRUJISD-UHFFFAOYSA-N
XLogP5.02
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.73
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxylate
CID 59180122
methyl 5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 171830742
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
3-(1-methoxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
CID 140816137
2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate
CID 165098881
ethyl 3-bromo-4-(2-trimethylsilylethoxymethyl)furo[3,2-b]pyrrole-5-carboxylate
CID 178180599
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
ethyl 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxopentan-3-yl]imidazole-4-carboxylate
CID 86595162
ethyl 1-ethyl-3-propan-2-ylpyrazole-5-carboxylate
CID 112727118
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-1-propylpyrazole-5-carboxylate
CID 123183262
ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethoxypyrazole-5-carboxylate
CID 170618769
ethyl 5-formyl-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
CID 90036511

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate (CID 155679523) is ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(CC=O)O[Si](C)(C)C(C)(C)C)nn1COCC[Si](C)(C)C.
What is the InChIKey of ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The InChIKey is AQSSNUWWRUJISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O5Si2/c1-10-27-20(25)18-15-17(22-23(18)16-26-13-14-29(5,6)7)19(11-12-24)28-30(8,9)21(2,3)4/h12,15,19H,10-11,13-14,16H2,1-9H3.
What are the key properties of ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate has a molecular weight of 456.73 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 155679523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).