tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate

C11H15F3N2O2 — CID 68704208

IUPACtert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H15F3N2O2/c1-7-5-8(11(12,13)14)15-16(7)6-9(17)18-10(2,3)4/h5H,6H2,1-4H3
InChIKeyWNIMGSIKZZPSGE-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate

tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 68704208) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID68704208
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Nametert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H15F3N2O2/c1-7-5-8(11(12,13)14)15-16(7)6-9(17)18-10(2,3)4/h5H,6H2,1-4H3
InChIKeyWNIMGSIKZZPSGE-UHFFFAOYSA-N
XLogP2.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 68704208) is tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is Cc1cc(C(F)(F)F)nn1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is WNIMGSIKZZPSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-7-5-8(11(12,13)14)15-16(7)6-9(17)18-10(2,3)4/h5H,6H2,1-4H3.
What are the key properties of tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 264.25 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 68704208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).