1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

C10H10F6N2O — CID 14968239

IUPAC1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)n1cc(C(=O)C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C10H10F6N2O/c1-8(2,3)18-4-5(7(19)10(14,15)16)6(17-18)9(11,12)13/h4H,1-3H3
InChIKeyHUOQEXYVDHGDGA-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.40
Rot. Bonds1

About 1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 14968239) has the molecular formula C10H10F6N2O and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID14968239
Molecular FormulaC10H10F6N2O
Molecular Weight288.19 g/mol
Exact Mass288.07
IUPAC Name1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)n1cc(C(=O)C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C10H10F6N2O/c1-8(2,3)18-4-5(7(19)10(14,15)16)6(17-18)9(11,12)13/h4H,1-3H3
InChIKeyHUOQEXYVDHGDGA-UHFFFAOYSA-N
XLogP3.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 14968239) is 1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is CC(C)(C)n1cc(C(=O)C(F)(F)F)c(C(F)(F)F)n1.
What is the InChIKey of 1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is HUOQEXYVDHGDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6N2O/c1-8(2,3)18-4-5(7(19)10(14,15)16)6(17-18)9(11,12)13/h4H,1-3H3.
What are the key properties of 1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 288.19 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 14968239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).