5-bromo-1-(oxan-2-yl)pyrazole

C8H11BrN2O — CID 66524323

IUPAC5-bromo-1-(oxan-2-yl)pyrazole
SMILESBrc1ccnn1C1CCCCO1
InChIInChI=1S/C8H11BrN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2
InChIKeyCVHYIERLKZMAPH-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.34
Rot. Bonds1

About 5-bromo-1-(oxan-2-yl)pyrazole

5-bromo-1-(oxan-2-yl)pyrazole (PubChem CID 66524323) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 5-bromo-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name5-bromo-1-(oxan-2-yl)pyrazole
PubChem CID66524323
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name5-bromo-1-(oxan-2-yl)pyrazole
SMILESBrc1ccnn1C1CCCCO1
InChIInChI=1S/C8H11BrN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2
InChIKeyCVHYIERLKZMAPH-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(oxan-2-yl)pyrazole?
The IUPAC name of 5-bromo-1-(oxan-2-yl)pyrazole (CID 66524323) is 5-bromo-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 5-bromo-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 5-bromo-1-(oxan-2-yl)pyrazole is Brc1ccnn1C1CCCCO1.
What is the InChIKey of 5-bromo-1-(oxan-2-yl)pyrazole?
The InChIKey is CVHYIERLKZMAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2.
What are the key properties of 5-bromo-1-(oxan-2-yl)pyrazole?
5-bromo-1-(oxan-2-yl)pyrazole has a molecular weight of 231.09 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 66524323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).