tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate

C19H31N3O3SSi — CID 86717532

IUPACtert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate
SMILESCc1cc(-c2sccc2NC(=O)OC(C)(C)C)nn1COCC[Si](C)(C)C
InChIInChI=1S/C19H31N3O3SSi/c1-14-12-16(21-22(14)13-24-9-11-27(5,6)7)17-15(8-10-26-17)20-18(23)25-19(2,3)4/h8,10,12H,9,11,13H2,1-7H3,(H,20,23)
InChIKeyNTQZSOJLOSXJRI-UHFFFAOYSA-N
MW409.63 g/mol
LogP5.58
Rot. Bonds7

About tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate

tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate (PubChem CID 86717532) has the molecular formula C19H31N3O3SSi and a molecular weight of 409.63 g/mol. Its IUPAC name is tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate
PubChem CID86717532
Molecular FormulaC19H31N3O3SSi
Molecular Weight409.63 g/mol
Exact Mass409.19
IUPAC Nametert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate
SMILESCc1cc(-c2sccc2NC(=O)OC(C)(C)C)nn1COCC[Si](C)(C)C
InChIInChI=1S/C19H31N3O3SSi/c1-14-12-16(21-22(14)13-24-9-11-27(5,6)7)17-15(8-10-26-17)20-18(23)25-19(2,3)4/h8,10,12H,9,11,13H2,1-7H3,(H,20,23)
InChIKeyNTQZSOJLOSXJRI-UHFFFAOYSA-N
XLogP5.58
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.63
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 66851624
tert-butyl N-[2-(5-bromo-2-pyridinyl)thiophen-3-yl]carbamate
CID 58248384
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-[2-[5-methoxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]ethyl]carbamate
CID 168946645
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-[[[(1R)-1-phenylethyl]amino]methyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]carbamate
CID 131746588
tert-butyl N-[4-[1-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethenyl]phenyl]carbamate
CID 171801319
methyl 5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 171830742
tert-butyl N-[5-(cyclopropylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate
CID 176892917
tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate
CID 171616920
tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate
CID 164921847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate (CID 86717532) is tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate is Cc1cc(-c2sccc2NC(=O)OC(C)(C)C)nn1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate?
The InChIKey is NTQZSOJLOSXJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3SSi/c1-14-12-16(21-22(14)13-24-9-11-27(5,6)7)17-15(8-10-26-17)20-18(23)25-19(2,3)4/h8,10,12H,9,11,13H2,1-7H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate?
tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate has a molecular weight of 409.63 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate is sourced from PubChem (CID 86717532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).