3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one

C9H11F3N2O — CID 79395661

IUPAC3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one
SMILESCC(C)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O/c1-6(2)7(15)5-14-4-3-8(13-14)9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyHODCPEJBOKIJJQ-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.13
Rot. Bonds3

About 3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one

3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one (PubChem CID 79395661) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one
PubChem CID79395661
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one
SMILESCC(C)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O/c1-6(2)7(15)5-14-4-3-8(13-14)9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyHODCPEJBOKIJJQ-UHFFFAOYSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-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

Ethyl 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 2064143
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 19616392
N-tert-butyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 2809211
1-[3-(Trifluoromethyl)pyrazol-1-yl]ethanone
CID 138984067
4-(3-Methyl-1h-pyrazol-1-yl)butan-2-one
CID 59856267
1-Pyrrolidin-1-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 39891875
n-(Tert-pentyl)-2-(3-(trifluoromethyl)-1h-pyrazol-1-yl)acetamide
CID 45794451
n-(2-Cyanoethyl)-N-methyl-2-(3-(trifluoromethyl)-1h-pyrazol-1-yl)acetamide
CID 53527215
N-[2-(dimethylamino)ethyl]-N-propan-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 99815969
2-[3-(Trifluoromethyl)pyrazolyl]acetamide
CID 2809216
1-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)propan-2-one
CID 7017770
1-Propyl-3-(trifluoromethyl)pyrazole
CID 18769395

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one (CID 79395661) is 3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one is CC(C)C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one?
The InChIKey is HODCPEJBOKIJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-6(2)7(15)5-14-4-3-8(13-14)9(10,11)12/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one?
3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one has a molecular weight of 220.19 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one is sourced from PubChem (CID 79395661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).