2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone

C10H13F3N2O — CID 107886865

IUPAC2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
SMILESCCCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O/c1-3-4-7(2)15-6-8(5-14-15)9(16)10(11,12)13/h5-7H,3-4H2,1-2H3
InChIKeyQWJQWXDSWXGISZ-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.99
Rot. Bonds4

About 2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone

2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone (PubChem CID 107886865) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
PubChem CID107886865
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
SMILESCCCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O/c1-3-4-7(2)15-6-8(5-14-15)9(16)10(11,12)13/h5-7H,3-4H2,1-2H3
InChIKeyQWJQWXDSWXGISZ-UHFFFAOYSA-N
XLogP2.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-1-(1-(propan-2-yl)-1H-pyrazol-4-yl)ethan-1-one
CID 63754238
2,2,2-Trifluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 80099174
1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one
CID 3596939
2,2,2-trifluoro-1-[1-(2-methylpropyl)-1H-pyrazol-4-yl]ethan-1-one
CID 63753688
1-[1-(butan-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoroethan-1-one
CID 63754964
1-(1-cyclopentyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one
CID 63755329
2,2-Difluoro-1-[1-(propan-2-yl)-1h-pyrazol-4-yl]ethan-1-one
CID 122192580
1-(1-Butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone
CID 122192581
2,2-Difluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 122192582
2,2-Difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 122192583
1-(1-Cyclopentylpyrazol-4-yl)-2,2-difluoroethanone
CID 122192584
2-Fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 122192589

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone (CID 107886865) is 2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone is CCCC(C)n1cc(C(=O)C(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone?
The InChIKey is QWJQWXDSWXGISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-3-4-7(2)15-6-8(5-14-15)9(16)10(11,12)13/h5-7H,3-4H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone?
2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone has a molecular weight of 234.22 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone is sourced from PubChem (CID 107886865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).