2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate

C8H10F3N3O2S — CID 116617285

IUPAC2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate
SMILESNc1ccn(CC(=O)OCCSC(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)17-4-3-16-7(15)5-14-2-1-6(12)13-14/h1-2H,3-5H2,(H2,12,13)
InChIKeyDFSSTBBIDHYXIM-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.26
Rot. Bonds5

About 2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate

2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 116617285) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate
PubChem CID116617285
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate
SMILESNc1ccn(CC(=O)OCCSC(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)17-4-3-16-7(15)5-14-2-1-6(12)13-14/h1-2H,3-5H2,(H2,12,13)
InChIKeyDFSSTBBIDHYXIM-UHFFFAOYSA-N
XLogP1.26
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-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 2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate?
The IUPAC name of 2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate (CID 116617285) is 2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate?
The canonical SMILES for 2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate is Nc1ccn(CC(=O)OCCSC(F)(F)F)n1.
What is the InChIKey of 2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate?
The InChIKey is DFSSTBBIDHYXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c9-8(10,11)17-4-3-16-7(15)5-14-2-1-6(12)13-14/h1-2H,3-5H2,(H2,12,13).
What are the key properties of 2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate?
2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 269.25 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 116617285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).