ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate

C14H13F3N2O3 — CID 139934970

IUPACethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c1-3-21-13(20)9-8-19(2)18-12(9)22-11-7-5-4-6-10(11)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyUTQBEHHEYSINJM-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.41
Rot. Bonds4

About ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate

ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate (PubChem CID 139934970) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
PubChem CID139934970
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Nameethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c1-3-21-13(20)9-8-19(2)18-12(9)22-11-7-5-4-6-10(11)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyUTQBEHHEYSINJM-UHFFFAOYSA-N
XLogP3.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-methylpyrazole-4-carboxylate
CID 139934938
ethyl 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate
CID 139934929
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 1-(2-fluoroethyl)-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934928
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate
CID 139934984
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
ethyl 3-acetamido-1-methylpyrazole-4-carboxylate
CID 11572025
3-methoxy-1-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 121091888
1-methyl-3-(trifluoromethyl)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]pyrazole-4-carboxamide
CID 86832975

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate (CID 139934970) is ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate is CCOC(=O)c1cn(C)nc1Oc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate?
The InChIKey is UTQBEHHEYSINJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-3-21-13(20)9-8-19(2)18-12(9)22-11-7-5-4-6-10(11)14(15,16)17/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate?
ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate has a molecular weight of 314.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate is sourced from PubChem (CID 139934970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).