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

C14H24BrN3O2 — CID 166449729

IUPACtert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-butylcarbamate
SMILESCCCCN(Cc1nn(C)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24BrN3O2/c1-6-7-8-18(13(19)20-14(2,3)4)10-12-11(15)9-17(5)16-12/h9H,6-8,10H2,1-5H3
InChIKeyZTHQJHSSSWIOCM-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.72
Rot. Bonds5

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

tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-butylcarbamate (PubChem CID 166449729) has the molecular formula C14H24BrN3O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-butylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-butylcarbamate
PubChem CID166449729
Molecular FormulaC14H24BrN3O2
Molecular Weight346.27 g/mol
Exact Mass345.11
IUPAC Nametert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-butylcarbamate
SMILESCCCCN(Cc1nn(C)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24BrN3O2/c1-6-7-8-18(13(19)20-14(2,3)4)10-12-11(15)9-17(5)16-12/h9H,6-8,10H2,1-5H3
InChIKeyZTHQJHSSSWIOCM-UHFFFAOYSA-N
XLogP3.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.72
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-butylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-butylcarbamate (CID 166449729) is tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-butylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-butylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-butylcarbamate is CCCCN(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-butylcarbamate?
The InChIKey is ZTHQJHSSSWIOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O2/c1-6-7-8-18(13(19)20-14(2,3)4)10-12-11(15)9-17(5)16-12/h9H,6-8,10H2,1-5H3.
What are the key properties of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-butylcarbamate?
tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-butylcarbamate has a molecular weight of 346.27 g/mol, XLogP of 3.72, 5 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-butylcarbamate is sourced from PubChem (CID 166449729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).