2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone

C6H5F3N2O — CID 91727167

IUPAC2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(C(=O)C(F)(F)F)c1
InChIInChI=1S/C6H5F3N2O/c1-4-2-10-11(3-4)5(12)6(7,8)9/h2-3H,1H3
InChIKeyRBODQILOPBZEOS-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.39
Rot. Bonds

About 2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone

2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone (PubChem CID 91727167) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone
PubChem CID91727167
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(C(=O)C(F)(F)F)c1
InChIInChI=1S/C6H5F3N2O/c1-4-2-10-11(3-4)5(12)6(7,8)9/h2-3H,1H3
InChIKeyRBODQILOPBZEOS-UHFFFAOYSA-N
XLogP1.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone (CID 91727167) is 2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(C(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is RBODQILOPBZEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c1-4-2-10-11(3-4)5(12)6(7,8)9/h2-3H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone?
2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 178.11 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 91727167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).