tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate

C14H26IN3O3Si — CID 66851624

IUPACtert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(COCC[Si](C)(C)C)c1I
InChIInChI=1S/C14H26IN3O3Si/c1-14(2,3)21-13(19)17-11-9-16-18(12(11)15)10-20-7-8-22(4,5)6/h9H,7-8,10H2,1-6H3,(H,17,19)
InChIKeyVGWOJUHKCRUQPK-UHFFFAOYSA-N
MW439.37 g/mol
LogP4.15
Rot. Bonds6

About tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate

tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate (PubChem CID 66851624) has the molecular formula C14H26IN3O3Si and a molecular weight of 439.37 g/mol. Its IUPAC name is tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
PubChem CID66851624
Molecular FormulaC14H26IN3O3Si
Molecular Weight439.37 g/mol
Exact Mass439.08
IUPAC Nametert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(COCC[Si](C)(C)C)c1I
InChIInChI=1S/C14H26IN3O3Si/c1-14(2,3)21-13(19)17-11-9-16-18(12(11)15)10-20-7-8-22(4,5)6/h9H,7-8,10H2,1-6H3,(H,17,19)
InChIKeyVGWOJUHKCRUQPK-UHFFFAOYSA-N
XLogP4.15
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate
CID 155822698
tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate
CID 86717532
tert-butyl N-[5-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate
CID 131746588
tert-butyl N-[4-[5-ethenyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]carbamate
CID 151832153
tert-butyl N-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
CID 152533189
tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate
CID 171630167
tert-butyl N-[5-(2-aminoethyl)-1-methylpyrazol-4-yl]carbamate
CID 83384262
tert-butyl N-[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;tert-butyl N-[5-[(3S)-3-phenylbutyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate;(1R)-1-phenylethanamine
CID 158841117
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447
tert-butyl N-[4-[1-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethenyl]phenyl]carbamate
CID 171801319
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 86666961

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate (CID 66851624) is tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn(COCC[Si](C)(C)C)c1I.
What is the InChIKey of tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
The InChIKey is VGWOJUHKCRUQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26IN3O3Si/c1-14(2,3)21-13(19)17-11-9-16-18(12(11)15)10-20-7-8-22(4,5)6/h9H,7-8,10H2,1-6H3,(H,17,19).
What are the key properties of tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate has a molecular weight of 439.37 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66851624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).