tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate

C13H22BrN3O3 — CID 166449730

IUPACtert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1nn(C)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22BrN3O3/c1-13(2,3)20-12(18)17(6-7-19-5)9-11-10(14)8-16(4)15-11/h8H,6-7,9H2,1-5H3
InChIKeyXOHSMGYNLOQTFK-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 166449730) has the molecular formula C13H22BrN3O3 and a molecular weight of 348.24 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate
PubChem CID166449730
Molecular FormulaC13H22BrN3O3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC Nametert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1nn(C)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22BrN3O3/c1-13(2,3)20-12(18)17(6-7-19-5)9-11-10(14)8-16(4)15-11/h8H,6-7,9H2,1-5H3
InChIKeyXOHSMGYNLOQTFK-UHFFFAOYSA-N
XLogP2.57
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate (CID 166449730) is tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1nn(C)cc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is XOHSMGYNLOQTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O3/c1-13(2,3)20-12(18)17(6-7-19-5)9-11-10(14)8-16(4)15-11/h8H,6-7,9H2,1-5H3.
What are the key properties of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 348.24 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 166449730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).