1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one

C13H19F3N2O — CID 170651599

IUPAC1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one
SMILESCC(C)(C)n1ccc(C(=O)CC(C)(C)C(F)(F)F)n1
InChIInChI=1S/C13H19F3N2O/c1-11(2,3)18-7-6-9(17-18)10(19)8-12(4,5)13(14,15)16/h6-7H,8H2,1-5H3
InChIKeyTUFMDJGRUIFLQS-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.80
Rot. Bonds3

About 1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one

1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one (PubChem CID 170651599) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one
PubChem CID170651599
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one
SMILESCC(C)(C)n1ccc(C(=O)CC(C)(C)C(F)(F)F)n1
InChIInChI=1S/C13H19F3N2O/c1-11(2,3)18-7-6-9(17-18)10(19)8-12(4,5)13(14,15)16/h6-7H,8H2,1-5H3
InChIKeyTUFMDJGRUIFLQS-UHFFFAOYSA-N
XLogP3.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-Methyl-1H-pyrazol-3-yl)ethan-1-one
CID 15710468
1-(1-ethyl-1H-pyrazol-5-yl)ethan-1-one
CID 7017233
1-(1-Methyl-1H-pyrazol-5-yl)ethan-1-one
CID 7017416
1-(1-methyl-1H-pyrazol-3-yl)propan-1-one
CID 10701890
1-(1-tert-butyl-1H-pyrazol-3-yl)ethan-1-one
CID 57953879
1-(1-tert-butyl-1H-pyrazol-5-yl)ethan-1-one
CID 83383561
4,4-Dimethyl-1-(1-methyl-1h-pyrazol-3-yl)pentan-1-one
CID 10607869
5,5-Dimethyl-5,6-dihydro-4H-pyrrolo[1,2-B]pyrazol-4-one
CID 124155208
1-[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
CID 18466677
1-[1-(Difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one
CID 59542921
2,2-Dimethyl-1-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]propan-1-one
CID 59637063
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-3-yl)ethan-1-one
CID 66467690

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one (CID 170651599) is 1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one is CC(C)(C)n1ccc(C(=O)CC(C)(C)C(F)(F)F)n1.
What is the InChIKey of 1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one?
The InChIKey is TUFMDJGRUIFLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-11(2,3)18-7-6-9(17-18)10(19)8-12(4,5)13(14,15)16/h6-7H,8H2,1-5H3.
What are the key properties of 1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one?
1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one has a molecular weight of 276.30 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-3-yl)-4,4,4-trifluoro-3,3-dimethylbutan-1-one is sourced from PubChem (CID 170651599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).