5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole

C8H10BrFN2O — CID 139536985

IUPAC5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole
SMILESFC1C(Br)CCOC1c1ccn[nH]1
InChIInChI=1S/C8H10BrFN2O/c9-5-2-4-13-8(7(5)10)6-1-3-11-12-6/h1,3,5,7-8H,2,4H2,(H,11,12)
InChIKeyURSXUEVQJBVDID-UHFFFAOYSA-N
MW249.08 g/mol
LogP1.97
Rot. Bonds1

About 5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole

5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole (PubChem CID 139536985) has the molecular formula C8H10BrFN2O and a molecular weight of 249.08 g/mol. Its IUPAC name is 5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole
PubChem CID139536985
Molecular FormulaC8H10BrFN2O
Molecular Weight249.08 g/mol
Exact Mass248.00
IUPAC Name5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole
SMILESFC1C(Br)CCOC1c1ccn[nH]1
InChIInChI=1S/C8H10BrFN2O/c9-5-2-4-13-8(7(5)10)6-1-3-11-12-6/h1,3,5,7-8H,2,4H2,(H,11,12)
InChIKeyURSXUEVQJBVDID-UHFFFAOYSA-N
XLogP1.97
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole?
The IUPAC name of 5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole (CID 139536985) is 5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole.
What is the SMILES notation for 5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole?
The canonical SMILES for 5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole is FC1C(Br)CCOC1c1ccn[nH]1.
What is the InChIKey of 5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole?
The InChIKey is URSXUEVQJBVDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrFN2O/c9-5-2-4-13-8(7(5)10)6-1-3-11-12-6/h1,3,5,7-8H,2,4H2,(H,11,12).
What are the key properties of 5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole?
5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole has a molecular weight of 249.08 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-fluorooxan-2-yl)-1H-pyrazole is sourced from PubChem (CID 139536985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).