2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate

C9H12F3N3O3 — CID 54961808

IUPAC2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate
SMILESNc1cnn(CC(=O)OCCOCC(F)(F)F)c1
InChIInChI=1S/C9H12F3N3O3/c10-9(11,12)6-17-1-2-18-8(16)5-15-4-7(13)3-14-15/h3-4H,1-2,5-6,13H2
InChIKeyMWDNNCPBSSNHHN-UHFFFAOYSA-N
MW267.21 g/mol
LogP0.59
Rot. Bonds6

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

2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate (PubChem CID 54961808) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate
PubChem CID54961808
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate
SMILESNc1cnn(CC(=O)OCCOCC(F)(F)F)c1
InChIInChI=1S/C9H12F3N3O3/c10-9(11,12)6-17-1-2-18-8(16)5-15-4-7(13)3-14-15/h3-4H,1-2,5-6,13H2
InChIKeyMWDNNCPBSSNHHN-UHFFFAOYSA-N
XLogP0.59
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 50.59
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 2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate (CID 54961808) is 2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate is Nc1cnn(CC(=O)OCCOCC(F)(F)F)c1.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate?
The InChIKey is MWDNNCPBSSNHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c10-9(11,12)6-17-1-2-18-8(16)5-15-4-7(13)3-14-15/h3-4H,1-2,5-6,13H2.
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate?
2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate has a molecular weight of 267.21 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 54961808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).