5-bromo-1-(1-ethylazetidin-3-yl)pyrazole

C8H12BrN3 — CID 105487452

IUPAC5-bromo-1-(1-ethylazetidin-3-yl)pyrazole
SMILESCCN1CC(n2nccc2Br)C1
InChIInChI=1S/C8H12BrN3/c1-2-11-5-7(6-11)12-8(9)3-4-10-12/h3-4,7H,2,5-6H2,1H3
InChIKeyNUOVPYDFIJUITJ-UHFFFAOYSA-N
MW230.11 g/mol
LogP1.52
Rot. Bonds2

About 5-bromo-1-(1-ethylazetidin-3-yl)pyrazole

5-bromo-1-(1-ethylazetidin-3-yl)pyrazole (PubChem CID 105487452) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is 5-bromo-1-(1-ethylazetidin-3-yl)pyrazole.

Molecular Properties

Compound Name5-bromo-1-(1-ethylazetidin-3-yl)pyrazole
PubChem CID105487452
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC Name5-bromo-1-(1-ethylazetidin-3-yl)pyrazole
SMILESCCN1CC(n2nccc2Br)C1
InChIInChI=1S/C8H12BrN3/c1-2-11-5-7(6-11)12-8(9)3-4-10-12/h3-4,7H,2,5-6H2,1H3
InChIKeyNUOVPYDFIJUITJ-UHFFFAOYSA-N
XLogP1.52
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(1-ethylazetidin-3-yl)pyrazole?
The IUPAC name of 5-bromo-1-(1-ethylazetidin-3-yl)pyrazole (CID 105487452) is 5-bromo-1-(1-ethylazetidin-3-yl)pyrazole.
What is the SMILES notation for 5-bromo-1-(1-ethylazetidin-3-yl)pyrazole?
The canonical SMILES for 5-bromo-1-(1-ethylazetidin-3-yl)pyrazole is CCN1CC(n2nccc2Br)C1.
What is the InChIKey of 5-bromo-1-(1-ethylazetidin-3-yl)pyrazole?
The InChIKey is NUOVPYDFIJUITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3/c1-2-11-5-7(6-11)12-8(9)3-4-10-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 5-bromo-1-(1-ethylazetidin-3-yl)pyrazole?
5-bromo-1-(1-ethylazetidin-3-yl)pyrazole has a molecular weight of 230.11 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(1-ethylazetidin-3-yl)pyrazole is sourced from PubChem (CID 105487452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).