1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone

C9H11F3N2O — CID 63754964

IUPAC1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O/c1-3-6(2)14-5-7(4-13-14)8(15)9(10,11)12/h4-6H,3H2,1-2H3
InChIKeyGIGJIIJGHXYZQW-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.60
Rot. Bonds3

About 1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone

1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 63754964) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID63754964
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O/c1-3-6(2)14-5-7(4-13-14)8(15)9(10,11)12/h4-6H,3H2,1-2H3
InChIKeyGIGJIIJGHXYZQW-UHFFFAOYSA-N
XLogP2.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone (CID 63754964) is 1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone is CCC(C)n1cc(C(=O)C(F)(F)F)cn1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is GIGJIIJGHXYZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-3-6(2)14-5-7(4-13-14)8(15)9(10,11)12/h4-6H,3H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone?
1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 220.19 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 63754964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).