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

C8H11BrN2O — CID 51063926

IUPAC4-bromo-1-(oxan-4-yl)pyrazole
SMILESBrc1cnn(C2CCOCC2)c1
InChIInChI=1S/C8H11BrN2O/c9-7-5-10-11(6-7)8-1-3-12-4-2-8/h5-6,8H,1-4H2
InChIKeyWRDSDCYKWVXMRY-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.00
Rot. Bonds1

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

4-bromo-1-(oxan-4-yl)pyrazole (PubChem CID 51063926) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 4-bromo-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(oxan-4-yl)pyrazole
PubChem CID51063926
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name4-bromo-1-(oxan-4-yl)pyrazole
SMILESBrc1cnn(C2CCOCC2)c1
InChIInChI=1S/C8H11BrN2O/c9-7-5-10-11(6-7)8-1-3-12-4-2-8/h5-6,8H,1-4H2
InChIKeyWRDSDCYKWVXMRY-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 4-bromo-1-(oxan-4-yl)pyrazole?
The IUPAC name of 4-bromo-1-(oxan-4-yl)pyrazole (CID 51063926) is 4-bromo-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 4-bromo-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 4-bromo-1-(oxan-4-yl)pyrazole is Brc1cnn(C2CCOCC2)c1.
What is the InChIKey of 4-bromo-1-(oxan-4-yl)pyrazole?
The InChIKey is WRDSDCYKWVXMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c9-7-5-10-11(6-7)8-1-3-12-4-2-8/h5-6,8H,1-4H2.
What are the key properties of 4-bromo-1-(oxan-4-yl)pyrazole?
4-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 4-bromo-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 51063926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).