1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C7H6BrF3N2O — CID 615115

IUPAC1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C7H6BrF3N2O/c1-3-5(8)6(7(9,10)11)12-13(3)4(2)14/h1-2H3
InChIKeyKLKPLRILKDZPGX-UHFFFAOYSA-N
MW271.04 g/mol
LogP2.63
Rot. Bonds

About 1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 615115) has the molecular formula C7H6BrF3N2O and a molecular weight of 271.04 g/mol. Its IUPAC name is 1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID615115
Molecular FormulaC7H6BrF3N2O
Molecular Weight271.04 g/mol
Exact Mass269.96
IUPAC Name1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C7H6BrF3N2O/c1-3-5(8)6(7(9,10)11)12-13(3)4(2)14/h1-2H3
InChIKeyKLKPLRILKDZPGX-UHFFFAOYSA-N
XLogP2.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.04
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 615115) is 1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is CC(=O)n1nc(C(F)(F)F)c(Br)c1C.
What is the InChIKey of 1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is KLKPLRILKDZPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O/c1-3-5(8)6(7(9,10)11)12-13(3)4(2)14/h1-2H3.
What are the key properties of 1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 271.04 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 615115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).