tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate

C18H34BrN3O3Si — CID 174156290

IUPACtert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate
SMILESCn1ncc(Br)c1CN(CC(O)[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34BrN3O3Si/c1-17(2,3)25-16(24)22(11-14-13(19)10-20-21(14)7)12-15(23)26(8,9)18(4,5)6/h10,15,23H,11-12H2,1-9H3
InChIKeyBCMLOYKBYSSPNH-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate

tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate (PubChem CID 174156290) has the molecular formula C18H34BrN3O3Si and a molecular weight of 448.48 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate
PubChem CID174156290
Molecular FormulaC18H34BrN3O3Si
Molecular Weight448.48 g/mol
Exact Mass447.16
IUPAC Nametert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate
SMILESCn1ncc(Br)c1CN(CC(O)[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34BrN3O3Si/c1-17(2,3)25-16(24)22(11-14-13(19)10-20-21(14)7)12-15(23)26(8,9)18(4,5)6/h10,15,23H,11-12H2,1-9H3
InChIKeyBCMLOYKBYSSPNH-UHFFFAOYSA-N
XLogP4.33
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate (CID 174156290) is tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate is Cn1ncc(Br)c1CN(CC(O)[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate?
The InChIKey is BCMLOYKBYSSPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34BrN3O3Si/c1-17(2,3)25-16(24)22(11-14-13(19)10-20-21(14)7)12-15(23)26(8,9)18(4,5)6/h10,15,23H,11-12H2,1-9H3.
What are the key properties of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate?
tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate has a molecular weight of 448.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 174156290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).