ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate

C15H16F3N3O3 — CID 139934929

IUPACethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC)nc1Oc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O3/c1-3-21-8-10(14(22)23-4-2)13(20-21)24-9-5-6-12(19)11(7-9)15(16,17)18/h5-8H,3-4,19H2,1-2H3
InChIKeyJAGPFIWJPJZSPA-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.47
Rot. Bonds5

About ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate

ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate (PubChem CID 139934929) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate
PubChem CID139934929
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Nameethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC)nc1Oc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O3/c1-3-21-8-10(14(22)23-4-2)13(20-21)24-9-5-6-12(19)11(7-9)15(16,17)18/h5-8H,3-4,19H2,1-2H3
InChIKeyJAGPFIWJPJZSPA-UHFFFAOYSA-N
XLogP3.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-fluoroethyl)-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934928
ethyl 4-[4-amino-3-(trifluoromethyl)phenoxy]-2-ethyl-1,3-thiazole-5-carboxylate
CID 15104324
ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate
CID 139934984
ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934970
ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate
CID 167437593
ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 59477795
ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777939
ethyl 1-[(1-ethylpyrazol-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 166372462
ethyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-methylpyrazole-4-carboxylate
CID 139934938
4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-(trifluoromethyl)aniline
CID 103174413
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate (CID 139934929) is ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate is CCOC(=O)c1cn(CC)nc1Oc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate?
The InChIKey is JAGPFIWJPJZSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-3-21-8-10(14(22)23-4-2)13(20-21)24-9-5-6-12(19)11(7-9)15(16,17)18/h5-8H,3-4,19H2,1-2H3.
What are the key properties of ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate?
ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate has a molecular weight of 343.31 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 139934929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).