3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate

C10H14F3N3O3 — CID 61491638

IUPAC3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate
SMILESNc1cnn(CC(=O)OCCCOCC(F)(F)F)c1
InChIInChI=1S/C10H14F3N3O3/c11-10(12,13)7-18-2-1-3-19-9(17)6-16-5-8(14)4-15-16/h4-5H,1-3,6-7,14H2
InChIKeyQZEHUOTXGXFKIP-UHFFFAOYSA-N
MW281.23 g/mol
LogP0.98
Rot. Bonds7

About 3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate

3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate (PubChem CID 61491638) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate
PubChem CID61491638
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate
SMILESNc1cnn(CC(=O)OCCCOCC(F)(F)F)c1
InChIInChI=1S/C10H14F3N3O3/c11-10(12,13)7-18-2-1-3-19-9(17)6-16-5-8(14)4-15-16/h4-5H,1-3,6-7,14H2
InChIKeyQZEHUOTXGXFKIP-UHFFFAOYSA-N
XLogP0.98
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate (CID 61491638) is 3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate is Nc1cnn(CC(=O)OCCCOCC(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate?
The InChIKey is QZEHUOTXGXFKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c11-10(12,13)7-18-2-1-3-19-9(17)6-16-5-8(14)4-15-16/h4-5H,1-3,6-7,14H2.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate?
3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate has a molecular weight of 281.23 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 61491638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).