2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone

C8H10F3N2O4P — CID 87371036

IUPAC2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
SMILESCOP(=O)(CC(=O)c1cn[nH]c1C(F)(F)F)OC
InChIInChI=1S/C8H10F3N2O4P/c1-16-18(15,17-2)4-6(14)5-3-12-13-7(5)8(9,10)11/h3H,4H2,1-2H3,(H,12,13)
InChIKeyDWZMGFRYAPDKOE-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.10
Rot. Bonds5

About 2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone

2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone (PubChem CID 87371036) has the molecular formula C8H10F3N2O4P and a molecular weight of 286.15 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
PubChem CID87371036
Molecular FormulaC8H10F3N2O4P
Molecular Weight286.15 g/mol
Exact Mass286.03
IUPAC Name2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
SMILESCOP(=O)(CC(=O)c1cn[nH]c1C(F)(F)F)OC
InChIInChI=1S/C8H10F3N2O4P/c1-16-18(15,17-2)4-6(14)5-3-12-13-7(5)8(9,10)11/h3H,4H2,1-2H3,(H,12,13)
InChIKeyDWZMGFRYAPDKOE-UHFFFAOYSA-N
XLogP2.10
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-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-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone (CID 87371036) is 2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone is COP(=O)(CC(=O)c1cn[nH]c1C(F)(F)F)OC.
What is the InChIKey of 2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The InChIKey is DWZMGFRYAPDKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N2O4P/c1-16-18(15,17-2)4-6(14)5-3-12-13-7(5)8(9,10)11/h3H,4H2,1-2H3,(H,12,13).
What are the key properties of 2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone has a molecular weight of 286.15 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 87371036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).