3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one

C5H3F3N2O2 — CID 45080793

IUPAC3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one
SMILESO=C1CC(C(=O)C(F)(F)F)=NN1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)4(12)2-1-3(11)10-9-2/h1H2,(H,10,11)
InChIKeySWDLNYKDDPLCNR-UHFFFAOYSA-N
MW180.08 g/mol
LogP-0.01
Rot. Bonds1

About 3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one

3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one (PubChem CID 45080793) has the molecular formula C5H3F3N2O2 and a molecular weight of 180.08 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one
PubChem CID45080793
Molecular FormulaC5H3F3N2O2
Molecular Weight180.08 g/mol
Exact Mass180.01
IUPAC Name3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one
SMILESO=C1CC(C(=O)C(F)(F)F)=NN1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)4(12)2-1-3(11)10-9-2/h1H2,(H,10,11)
InChIKeySWDLNYKDDPLCNR-UHFFFAOYSA-N
XLogP-0.01
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.08
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one (CID 45080793) is 3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one is O=C1CC(C(=O)C(F)(F)F)=NN1.
What is the InChIKey of 3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one?
The InChIKey is SWDLNYKDDPLCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2/c6-5(7,8)4(12)2-1-3(11)10-9-2/h1H2,(H,10,11).
What are the key properties of 3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one?
3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one has a molecular weight of 180.08 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroacetyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 45080793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).