3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole

C6H6BrF3N2 — CID 66509429

IUPAC3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1cc(Br)nn1CC(F)(F)F
InChIInChI=1S/C6H6BrF3N2/c1-4-2-5(7)11-12(4)3-6(8,9)10/h2H,3H2,1H3
InChIKeyRNUMAHJLDBNULQ-UHFFFAOYSA-N
MW243.03 g/mol
LogP2.52
Rot. Bonds1

About 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole

3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 66509429) has the molecular formula C6H6BrF3N2 and a molecular weight of 243.03 g/mol. Its IUPAC name is 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID66509429
Molecular FormulaC6H6BrF3N2
Molecular Weight243.03 g/mol
Exact Mass241.97
IUPAC Name3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1cc(Br)nn1CC(F)(F)F
InChIInChI=1S/C6H6BrF3N2/c1-4-2-5(7)11-12(4)3-6(8,9)10/h2H,3H2,1H3
InChIKeyRNUMAHJLDBNULQ-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 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 66509429) is 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole is Cc1cc(Br)nn1CC(F)(F)F.
What is the InChIKey of 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is RNUMAHJLDBNULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2/c1-4-2-5(7)11-12(4)3-6(8,9)10/h2H,3H2,1H3.
What are the key properties of 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
3-bromo-5-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 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 66509429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).