4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole

C8H10BrFN2O — CID 115046453

IUPAC4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole
SMILESFc1c(Br)cnn1C1CCOCC1
InChIInChI=1S/C8H10BrFN2O/c9-7-5-11-12(8(7)10)6-1-3-13-4-2-6/h5-6H,1-4H2
InChIKeyJAEFDBLRBJBODK-UHFFFAOYSA-N
MW249.08 g/mol
LogP2.14
Rot. Bonds1

About 4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole

4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole (PubChem CID 115046453) has the molecular formula C8H10BrFN2O and a molecular weight of 249.08 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole
PubChem CID115046453
Molecular FormulaC8H10BrFN2O
Molecular Weight249.08 g/mol
Exact Mass248.00
IUPAC Name4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole
SMILESFc1c(Br)cnn1C1CCOCC1
InChIInChI=1S/C8H10BrFN2O/c9-7-5-11-12(8(7)10)6-1-3-13-4-2-6/h5-6H,1-4H2
InChIKeyJAEFDBLRBJBODK-UHFFFAOYSA-N
XLogP2.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole?
The IUPAC name of 4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole (CID 115046453) is 4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole is Fc1c(Br)cnn1C1CCOCC1.
What is the InChIKey of 4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole?
The InChIKey is JAEFDBLRBJBODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrFN2O/c9-7-5-11-12(8(7)10)6-1-3-13-4-2-6/h5-6H,1-4H2.
What are the key properties of 4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole?
4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole has a molecular weight of 249.08 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 115046453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).