1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one

C11H15F3N2O — CID 58242742

IUPAC1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C11H15F3N2O/c1-7(17)6-16-9(10(2,3)4)5-8(15-16)11(12,13)14/h5H,6H2,1-4H3
InChIKeyODQCMIWYEMNQBF-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.79
Rot. Bonds2

About 1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one

1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one (PubChem CID 58242742) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one
PubChem CID58242742
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C11H15F3N2O/c1-7(17)6-16-9(10(2,3)4)5-8(15-16)11(12,13)14/h5H,6H2,1-4H3
InChIKeyODQCMIWYEMNQBF-UHFFFAOYSA-N
XLogP2.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The IUPAC name of 1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one (CID 58242742) is 1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The canonical SMILES for 1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one is CC(=O)Cn1nc(C(F)(F)F)cc1C(C)(C)C.
What is the InChIKey of 1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The InChIKey is ODQCMIWYEMNQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-7(17)6-16-9(10(2,3)4)5-8(15-16)11(12,13)14/h5H,6H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one has a molecular weight of 248.25 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-one is sourced from PubChem (CID 58242742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).