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

C6H6BrF3N2 — CID 86208056

IUPAC4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)cc1Br
InChIInChI=1S/C6H6BrF3N2/c1-4-5(7)2-12(11-4)3-6(8,9)10/h2H,3H2,1H3
InChIKeyWXUDSDMNUCGYSK-UHFFFAOYSA-N
MW243.03 g/mol
LogP2.52
Rot. Bonds1

About 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole

4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 86208056) has the molecular formula C6H6BrF3N2 and a molecular weight of 243.03 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID86208056
Molecular FormulaC6H6BrF3N2
Molecular Weight243.03 g/mol
Exact Mass241.97
IUPAC Name4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)cc1Br
InChIInChI=1S/C6H6BrF3N2/c1-4-5(7)2-12(11-4)3-6(8,9)10/h2H,3H2,1H3
InChIKeyWXUDSDMNUCGYSK-UHFFFAOYSA-N
XLogP2.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.03
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 86208056) is 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole is Cc1nn(CC(F)(F)F)cc1Br.
What is the InChIKey of 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is WXUDSDMNUCGYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2/c1-4-5(7)2-12(11-4)3-6(8,9)10/h2H,3H2,1H3.
What are the key properties of 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 243.03 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 86208056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).