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

C7H6ClF3N2O — CID 2783021

IUPAC1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)nn(C)c1Cl
InChIInChI=1S/C7H6ClF3N2O/c1-3(14)4-5(7(9,10)11)12-13(2)6(4)8/h1-2H3
InChIKeyBPSZCXREHPDTAJ-UHFFFAOYSA-N
MW226.58 g/mol
LogP2.29
Rot. Bonds1

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

1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 2783021) has the molecular formula C7H6ClF3N2O and a molecular weight of 226.58 g/mol. Its IUPAC name is 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
PubChem CID2783021
Molecular FormulaC7H6ClF3N2O
Molecular Weight226.58 g/mol
Exact Mass226.01
IUPAC Name1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)nn(C)c1Cl
InChIInChI=1S/C7H6ClF3N2O/c1-3(14)4-5(7(9,10)11)12-13(2)6(4)8/h1-2H3
InChIKeyBPSZCXREHPDTAJ-UHFFFAOYSA-N
XLogP2.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.58
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone (CID 2783021) is 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone is CC(=O)c1c(C(F)(F)F)nn(C)c1Cl.
What is the InChIKey of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is BPSZCXREHPDTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O/c1-3(14)4-5(7(9,10)11)12-13(2)6(4)8/h1-2H3.
What are the key properties of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 226.58 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 2783021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).