tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate

C19H34N2O5Si — CID 91161411

IUPACtert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate
SMILESCCOC(=O)Cc1cc(CO[Si](C)(C)C(C)(C)C)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H34N2O5Si/c1-10-24-16(22)12-14-11-15(13-25-27(8,9)19(5,6)7)21(20-14)17(23)26-18(2,3)4/h11H,10,12-13H2,1-9H3
InChIKeyNQOXEQMNXUWSOR-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate

tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate (PubChem CID 91161411) has the molecular formula C19H34N2O5Si and a molecular weight of 398.58 g/mol. Its IUPAC name is tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate
PubChem CID91161411
Molecular FormulaC19H34N2O5Si
Molecular Weight398.58 g/mol
Exact Mass398.22
IUPAC Nametert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate
SMILESCCOC(=O)Cc1cc(CO[Si](C)(C)C(C)(C)C)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H34N2O5Si/c1-10-24-16(22)12-14-11-15(13-25-27(8,9)19(5,6)7)21(20-14)17(23)26-18(2,3)4/h11H,10,12-13H2,1-9H3
InChIKeyNQOXEQMNXUWSOR-UHFFFAOYSA-N
XLogP4.29
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-1-carboxylate
CID 10718017
2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylpyrazol-1-yl]acetic acid
CID 174156217
tert-butyl N-[2-[2-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]carbamate
CID 174021807
ethyl 2-(aminomethyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carboxylate
CID 131747122
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylpyrrole-1-carboxylate
CID 11531177
ethyl 3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]propanoate
CID 58105215
1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate
CID 146270204
diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate
CID 42640199
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate
CID 16725149
ethyl 4-amino-3-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoate
CID 24807327
tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
CID 23138533
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 10947872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate (CID 91161411) is tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate is CCOC(=O)Cc1cc(CO[Si](C)(C)C(C)(C)C)n(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate?
The InChIKey is NQOXEQMNXUWSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O5Si/c1-10-24-16(22)12-14-11-15(13-25-27(8,9)19(5,6)7)21(20-14)17(23)26-18(2,3)4/h11H,10,12-13H2,1-9H3.
What are the key properties of tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate?
tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate has a molecular weight of 398.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 91161411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).