ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate

C11H15F3N2O2 — CID 132586250

IUPACethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(n1nc(C)cc1C)C(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-4-18-10(17)6-9(11(12,13)14)16-8(3)5-7(2)15-16/h5,9H,4,6H2,1-3H3
InChIKeyXNJCXTSXEQJGTQ-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.56
Rot. Bonds4

About ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate

ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate (PubChem CID 132586250) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate
PubChem CID132586250
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Nameethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(n1nc(C)cc1C)C(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-4-18-10(17)6-9(11(12,13)14)16-8(3)5-7(2)15-16/h5,9H,4,6H2,1-3H3
InChIKeyXNJCXTSXEQJGTQ-UHFFFAOYSA-N
XLogP2.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate 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 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 126964813
3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 130652830
4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate
CID 10496080
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid
CID 101366355
(2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid
CID 124709590
2-(difluoromethyl)-5-methylpyrazole-3-carbohydrazide
CID 19616946
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 19576698
ethyl 3-(2,5-dimethylpyrazol-3-yl)-3-oxopropanoate
CID 6422536
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618
ethyl 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-hydroxybutanoate
CID 103266908
3-(3,5-dimethylpyrazol-1-yl)butanethioamide
CID 60915402

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate (CID 132586250) is ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate is CCOC(=O)CC(n1nc(C)cc1C)C(F)(F)F.
What is the InChIKey of ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate?
The InChIKey is XNJCXTSXEQJGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-4-18-10(17)6-9(11(12,13)14)16-8(3)5-7(2)15-16/h5,9H,4,6H2,1-3H3.
What are the key properties of ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate?
ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate has a molecular weight of 264.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 132586250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).