tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate

C13H22BrN3O2 — CID 118636214

IUPACtert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCn1cc(Br)cn1
InChIInChI=1S/C13H22BrN3O2/c1-13(2,3)19-12(18)15-7-5-4-6-8-17-10-11(14)9-16-17/h9-10H,4-8H2,1-3H3,(H,15,18)
InChIKeyWWKWUYQKFWYOIH-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate

tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate (PubChem CID 118636214) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate
PubChem CID118636214
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Nametert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCn1cc(Br)cn1
InChIInChI=1S/C13H22BrN3O2/c1-13(2,3)19-12(18)15-7-5-4-6-8-17-10-11(14)9-16-17/h9-10H,4-8H2,1-3H3,(H,15,18)
InChIKeyWWKWUYQKFWYOIH-UHFFFAOYSA-N
XLogP3.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-(4-bromopyrazol-1-yl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate (CID 118636214) is tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCn1cc(Br)cn1.
What is the InChIKey of tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate?
The InChIKey is WWKWUYQKFWYOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-13(2,3)19-12(18)15-7-5-4-6-8-17-10-11(14)9-16-17/h9-10H,4-8H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate?
tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate has a molecular weight of 332.24 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-bromopyrazol-1-yl)pentyl]carbamate is sourced from PubChem (CID 118636214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).