2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one

C5H3F3N2O2 — CID 154573564

IUPAC2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
SMILESO=C(n1[nH]ccc1=O)C(F)(F)F
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)4(12)10-3(11)1-2-9-10/h1-2,9H
InChIKeyZRIWZRDGDAZYJQ-UHFFFAOYSA-N
MW180.09 g/mol
LogP0.38
Rot. Bonds

About 2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one

2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one (PubChem CID 154573564) has the molecular formula C5H3F3N2O2 and a molecular weight of 180.09 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
PubChem CID154573564
Molecular FormulaC5H3F3N2O2
Molecular Weight180.09 g/mol
Exact Mass180.01
IUPAC Name2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
SMILESO=C(n1[nH]ccc1=O)C(F)(F)F
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)4(12)10-3(11)1-2-9-10/h1-2,9H
InChIKeyZRIWZRDGDAZYJQ-UHFFFAOYSA-N
XLogP0.38
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.09
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one 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-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one (CID 154573564) is 2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one is O=C(n1[nH]ccc1=O)C(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The InChIKey is ZRIWZRDGDAZYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2/c6-5(7,8)4(12)10-3(11)1-2-9-10/h1-2,9H.
What are the key properties of 2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one has a molecular weight of 180.09 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one is sourced from PubChem (CID 154573564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).