1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone

C11H15F3N2O — CID 54594035

IUPAC1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCc1nn(C(C)(C)C)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-6-8(9(17)11(12,13)14)7(2)16(15-6)10(3,4)5/h1-5H3
InChIKeyIJRGGQPBKIMHOE-UHFFFAOYSA-N
MW248.25 g/mol
LogP3.00
Rot. Bonds1

About 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone

1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 54594035) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID54594035
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCc1nn(C(C)(C)C)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-6-8(9(17)11(12,13)14)7(2)16(15-6)10(3,4)5/h1-5H3
InChIKeyIJRGGQPBKIMHOE-UHFFFAOYSA-N
XLogP3.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 53.00
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-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone (CID 54594035) is 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone is Cc1nn(C(C)(C)C)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is IJRGGQPBKIMHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-6-8(9(17)11(12,13)14)7(2)16(15-6)10(3,4)5/h1-5H3.
What are the key properties of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 248.25 g/mol, XLogP of 3.00, 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-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 54594035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).