tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate

C12H20BrN3O2 — CID 150179782

IUPACtert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1nn(C)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20BrN3O2/c1-6-16(11(17)18-12(2,3)4)8-10-9(13)7-15(5)14-10/h7H,6,8H2,1-5H3
InChIKeyFLEAUJFOLWRTIX-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.94
Rot. Bonds3

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

tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate (PubChem CID 150179782) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate
PubChem CID150179782
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Nametert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1nn(C)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20BrN3O2/c1-6-16(11(17)18-12(2,3)4)8-10-9(13)7-15(5)14-10/h7H,6,8H2,1-5H3
InChIKeyFLEAUJFOLWRTIX-UHFFFAOYSA-N
XLogP2.94
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate (CID 150179782) is tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate is CCN(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-ethylcarbamate?
The InChIKey is FLEAUJFOLWRTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-6-16(11(17)18-12(2,3)4)8-10-9(13)7-15(5)14-10/h7H,6,8H2,1-5H3.
What are the key properties of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate?
tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate has a molecular weight of 318.22 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 150179782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).