4-bromo-1-(3,3,3-trifluoropropyl)pyrazole

C6H6BrF3N2 — CID 64566558

IUPAC4-bromo-1-(3,3,3-trifluoropropyl)pyrazole
SMILESFC(F)(F)CCn1cc(Br)cn1
InChIInChI=1S/C6H6BrF3N2/c7-5-3-11-12(4-5)2-1-6(8,9)10/h3-4H,1-2H2
InChIKeyLQEUMDCDRJXBAC-UHFFFAOYSA-N
MW243.03 g/mol
LogP2.60
Rot. Bonds2

About 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole

4-bromo-1-(3,3,3-trifluoropropyl)pyrazole (PubChem CID 64566558) has the molecular formula C6H6BrF3N2 and a molecular weight of 243.03 g/mol. Its IUPAC name is 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(3,3,3-trifluoropropyl)pyrazole
PubChem CID64566558
Molecular FormulaC6H6BrF3N2
Molecular Weight243.03 g/mol
Exact Mass241.97
IUPAC Name4-bromo-1-(3,3,3-trifluoropropyl)pyrazole
SMILESFC(F)(F)CCn1cc(Br)cn1
InChIInChI=1S/C6H6BrF3N2/c7-5-3-11-12(4-5)2-1-6(8,9)10/h3-4H,1-2H2
InChIKeyLQEUMDCDRJXBAC-UHFFFAOYSA-N
XLogP2.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.03
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole?
The IUPAC name of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole (CID 64566558) is 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole?
The canonical SMILES for 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole is FC(F)(F)CCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole?
The InChIKey is LQEUMDCDRJXBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2/c7-5-3-11-12(4-5)2-1-6(8,9)10/h3-4H,1-2H2.
What are the key properties of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole?
4-bromo-1-(3,3,3-trifluoropropyl)pyrazole has a molecular weight of 243.03 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole is sourced from PubChem (CID 64566558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).