4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one

C11H15F3N2O — CID 146261650

IUPAC4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one
SMILESCC(C)C(=O)CCc1ccnn1CC(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-8(2)10(17)4-3-9-5-6-15-16(9)7-11(12,13)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRNPMAGYPYGBIAM-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.60
Rot. Bonds5

About 4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one

4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one (PubChem CID 146261650) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one
PubChem CID146261650
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one
SMILESCC(C)C(=O)CCc1ccnn1CC(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-8(2)10(17)4-3-9-5-6-15-16(9)7-11(12,13)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRNPMAGYPYGBIAM-UHFFFAOYSA-N
XLogP2.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

rac-(1R,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclopropane-1-carbaldehyde
CID 132351030
1-[1-(propan-2-yl)-1H-pyrazol-3-yl]propan-2-one
CID 64773329
3-(1-methylpyrazol-3-yl)-N-[(1S,2S)-2-(2,2,2-trifluoroethyl)cyclohexyl]propanamide
CID 137993412
3-(2-methylpyrazol-3-yl)-N-[(1S,2S)-2-(2,2,2-trifluoroethyl)cyclohexyl]propanamide
CID 137993416
1-[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
CID 18466677
1-(2,2-Difluoropropyl)-5-propan-2-ylpyrazole
CID 58029682
1-(2,2-Difluoroethyl)-3-propan-2-ylpyrazole
CID 58029751
5-(2,2-Dimethylpropyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157933
1-[3-Propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
CID 58242738
1-[1-(Difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one
CID 59542921
3-Propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
CID 68165868
1-Methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole
CID 83381935

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one?
The IUPAC name of 4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one (CID 146261650) is 4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one.
What is the SMILES notation for 4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one?
The canonical SMILES for 4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one is CC(C)C(=O)CCc1ccnn1CC(F)(F)F.
What is the InChIKey of 4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one?
The InChIKey is RNPMAGYPYGBIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-8(2)10(17)4-3-9-5-6-15-16(9)7-11(12,13)14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one?
4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one has a molecular weight of 248.25 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one is sourced from PubChem (CID 146261650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).