4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one

C12H17F3N2O — CID 64784498

IUPAC4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one
SMILESCCC(CC)n1ccc(CC(=O)CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O/c1-3-10(4-2)17-6-5-9(16-17)7-11(18)8-12(13,14)15/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyNIWWUIGNOHWPGZ-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.31
Rot. Bonds6

About 4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one

4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one (PubChem CID 64784498) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one
PubChem CID64784498
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one
SMILESCCC(CC)n1ccc(CC(=O)CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O/c1-3-10(4-2)17-6-5-9(16-17)7-11(18)8-12(13,14)15/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyNIWWUIGNOHWPGZ-UHFFFAOYSA-N
XLogP3.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-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 4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one (CID 64784498) is 4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one is CCC(CC)n1ccc(CC(=O)CC(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one?
The InChIKey is NIWWUIGNOHWPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-3-10(4-2)17-6-5-9(16-17)7-11(18)8-12(13,14)15/h5-6,10H,3-4,7-8H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one?
4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one has a molecular weight of 262.27 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 64784498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).