3-bromo-1-(oxan-4-yl)pyrazole

C8H11BrN2O — CID 84694201

IUPAC3-bromo-1-(oxan-4-yl)pyrazole
SMILESBrc1ccn(C2CCOCC2)n1
InChIInChI=1S/C8H11BrN2O/c9-8-1-4-11(10-8)7-2-5-12-6-3-7/h1,4,7H,2-3,5-6H2
InChIKeyNLOYYLLCFSUQPE-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.00
Rot. Bonds1

About 3-bromo-1-(oxan-4-yl)pyrazole

3-bromo-1-(oxan-4-yl)pyrazole (PubChem CID 84694201) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 3-bromo-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name3-bromo-1-(oxan-4-yl)pyrazole
PubChem CID84694201
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name3-bromo-1-(oxan-4-yl)pyrazole
SMILESBrc1ccn(C2CCOCC2)n1
InChIInChI=1S/C8H11BrN2O/c9-8-1-4-11(10-8)7-2-5-12-6-3-7/h1,4,7H,2-3,5-6H2
InChIKeyNLOYYLLCFSUQPE-UHFFFAOYSA-N
XLogP2.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(oxan-4-yl)pyrazole?
The IUPAC name of 3-bromo-1-(oxan-4-yl)pyrazole (CID 84694201) is 3-bromo-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 3-bromo-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 3-bromo-1-(oxan-4-yl)pyrazole is Brc1ccn(C2CCOCC2)n1.
What is the InChIKey of 3-bromo-1-(oxan-4-yl)pyrazole?
The InChIKey is NLOYYLLCFSUQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c9-8-1-4-11(10-8)7-2-5-12-6-3-7/h1,4,7H,2-3,5-6H2.
What are the key properties of 3-bromo-1-(oxan-4-yl)pyrazole?
3-bromo-1-(oxan-4-yl)pyrazole has a molecular weight of 231.09 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 84694201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).