3-bromo-1-(2,2,2-trifluoroethyl)pyrazole

C5H4BrF3N2 — CID 66509450

IUPAC3-bromo-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1ccc(Br)n1
InChIInChI=1S/C5H4BrF3N2/c6-4-1-2-11(10-4)3-5(7,8)9/h1-2H,3H2
InChIKeyBOWOZNGPXMXMLF-UHFFFAOYSA-N
MW229.00 g/mol
LogP2.21
Rot. Bonds1

About 3-bromo-1-(2,2,2-trifluoroethyl)pyrazole

3-bromo-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 66509450) has the molecular formula C5H4BrF3N2 and a molecular weight of 229.00 g/mol. Its IUPAC name is 3-bromo-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-bromo-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID66509450
Molecular FormulaC5H4BrF3N2
Molecular Weight229.00 g/mol
Exact Mass227.95
IUPAC Name3-bromo-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1ccc(Br)n1
InChIInChI=1S/C5H4BrF3N2/c6-4-1-2-11(10-4)3-5(7,8)9/h1-2H,3H2
InChIKeyBOWOZNGPXMXMLF-UHFFFAOYSA-N
XLogP2.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.00
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)pyrazole (CID 66509450) is 3-bromo-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-bromo-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-bromo-1-(2,2,2-trifluoroethyl)pyrazole is FC(F)(F)Cn1ccc(Br)n1.
What is the InChIKey of 3-bromo-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is BOWOZNGPXMXMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF3N2/c6-4-1-2-11(10-4)3-5(7,8)9/h1-2H,3H2.
What are the key properties of 3-bromo-1-(2,2,2-trifluoroethyl)pyrazole?
3-bromo-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 229.00 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 66509450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).