3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one

C7H5F3N2O — CID 57041580

IUPAC3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one
SMILESO=C(CC(F)=C(F)F)n1cccn1
InChIInChI=1S/C7H5F3N2O/c8-5(7(9)10)4-6(13)12-3-1-2-11-12/h1-3H,4H2
InChIKeyZMLXTCOZJFYIHP-UHFFFAOYSA-N
MW190.12 g/mol
LogP1.99
Rot. Bonds2

About 3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one

3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one (PubChem CID 57041580) has the molecular formula C7H5F3N2O and a molecular weight of 190.12 g/mol. Its IUPAC name is 3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one.

Molecular Properties

Compound Name3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one
PubChem CID57041580
Molecular FormulaC7H5F3N2O
Molecular Weight190.12 g/mol
Exact Mass190.04
IUPAC Name3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one
SMILESO=C(CC(F)=C(F)F)n1cccn1
InChIInChI=1S/C7H5F3N2O/c8-5(7(9)10)4-6(13)12-3-1-2-11-12/h1-3H,4H2
InChIKeyZMLXTCOZJFYIHP-UHFFFAOYSA-N
XLogP1.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one?
The IUPAC name of 3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one (CID 57041580) is 3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one.
What is the SMILES notation for 3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one?
The canonical SMILES for 3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one is O=C(CC(F)=C(F)F)n1cccn1.
What is the InChIKey of 3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one?
The InChIKey is ZMLXTCOZJFYIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O/c8-5(7(9)10)4-6(13)12-3-1-2-11-12/h1-3H,4H2.
What are the key properties of 3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one?
3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one has a molecular weight of 190.12 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluoro-1-pyrazol-1-ylbut-3-en-1-one is sourced from PubChem (CID 57041580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).