tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate

C13H22BrN3O3 — CID 141241190

IUPACtert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate
SMILESCC(COCCNC(=O)OC(C)(C)C)n1cc(Br)cn1
InChIInChI=1S/C13H22BrN3O3/c1-10(17-8-11(14)7-16-17)9-19-6-5-15-12(18)20-13(2,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,15,18)
InChIKeyDMVDCSKOFPJAAS-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.75
Rot. Bonds6

About tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate

tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate (PubChem CID 141241190) has the molecular formula C13H22BrN3O3 and a molecular weight of 348.24 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate
PubChem CID141241190
Molecular FormulaC13H22BrN3O3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC Nametert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate
SMILESCC(COCCNC(=O)OC(C)(C)C)n1cc(Br)cn1
InChIInChI=1S/C13H22BrN3O3/c1-10(17-8-11(14)7-16-17)9-19-6-5-15-12(18)20-13(2,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,15,18)
InChIKeyDMVDCSKOFPJAAS-UHFFFAOYSA-N
XLogP2.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate (CID 141241190) is tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate is CC(COCCNC(=O)OC(C)(C)C)n1cc(Br)cn1.
What is the InChIKey of tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate?
The InChIKey is DMVDCSKOFPJAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O3/c1-10(17-8-11(14)7-16-17)9-19-6-5-15-12(18)20-13(2,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate?
tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate has a molecular weight of 348.24 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-bromopyrazol-1-yl)propoxy]ethyl]carbamate is sourced from PubChem (CID 141241190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).