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

C11H15F3N2O3 — CID 167684697

IUPACtert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate
SMILESCn1nc(OC(F)(F)F)cc1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H15F3N2O3/c1-10(2,3)19-9(17)6-7-5-8(15-16(7)4)18-11(12,13)14/h5H,6H2,1-4H3
InChIKeyZHODLQRONFQWIP-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.20
Rot. Bonds3

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

tert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate (PubChem CID 167684697) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is tert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate
PubChem CID167684697
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Nametert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate
SMILESCn1nc(OC(F)(F)F)cc1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H15F3N2O3/c1-10(2,3)19-9(17)6-7-5-8(15-16(7)4)18-11(12,13)14/h5H,6H2,1-4H3
InChIKeyZHODLQRONFQWIP-UHFFFAOYSA-N
XLogP2.20
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-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-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate?
The IUPAC name of tert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate (CID 167684697) is tert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate is Cn1nc(OC(F)(F)F)cc1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate?
The InChIKey is ZHODLQRONFQWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-10(2,3)19-9(17)6-7-5-8(15-16(7)4)18-11(12,13)14/h5H,6H2,1-4H3.
What are the key properties of tert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate?
tert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate has a molecular weight of 280.25 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]acetate is sourced from PubChem (CID 167684697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).