2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

C10H14F3N3O3 — CID 66117416

IUPAC2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCCOC(F)(F)F)c1N
InChIInChI=1S/C10H14F3N3O3/c1-3-6-7(14)8(16(2)15-6)9(17)18-4-5-19-10(11,12)13/h3-5,14H2,1-2H3
InChIKeyHUYOXMCDJDGTDA-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.26
Rot. Bonds5

About 2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66117416) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66117416
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCCOC(F)(F)F)c1N
InChIInChI=1S/C10H14F3N3O3/c1-3-6-7(14)8(16(2)15-6)9(17)18-4-5-19-10(11,12)13/h3-5,14H2,1-2H3
InChIKeyHUYOXMCDJDGTDA-UHFFFAOYSA-N
XLogP1.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.26
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-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of 2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 66117416) is 2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OCCOC(F)(F)F)c1N.
What is the InChIKey of 2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is HUYOXMCDJDGTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c1-3-6-7(14)8(16(2)15-6)9(17)18-4-5-19-10(11,12)13/h3-5,14H2,1-2H3.
What are the key properties of 2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
2-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 281.23 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-(trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66117416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).