1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid

C14H13F3N2O3 — CID 117217936

IUPAC1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1COc1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c1-2-19-11(9(7-18-19)13(20)21)8-22-12-6-4-3-5-10(12)14(15,16)17/h3-7H,2,8H2,1H3,(H,20,21)
InChIKeyHMYCWBZBOHYTDI-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.20
Rot. Bonds5

About 1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid

1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid (PubChem CID 117217936) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
PubChem CID117217936
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1COc1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c1-2-19-11(9(7-18-19)13(20)21)8-22-12-6-4-3-5-10(12)14(15,16)17/h3-7H,2,8H2,1H3,(H,20,21)
InChIKeyHMYCWBZBOHYTDI-UHFFFAOYSA-N
XLogP3.20
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid
CID 117217942
1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid
CID 117217970
5-[(2-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117217943
1-methyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxylic acid
CID 117217154
1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 117218023
(4-bromo-1-ethylpyrazol-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 115803593
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
1-ethyl-2-[2-(trifluoromethyl)phenoxy]imidazole-4-carboxylic acid
CID 117189786
5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid
CID 117217880
1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216813
2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 117187055
4-[(2-hydroxyphenoxy)methyl]-2-(trifluoromethyl)benzoic acid
CID 117220275

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid (CID 117217936) is 1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid is CCn1ncc(C(=O)O)c1COc1ccccc1C(F)(F)F.
What is the InChIKey of 1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid?
The InChIKey is HMYCWBZBOHYTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-2-19-11(9(7-18-19)13(20)21)8-22-12-6-4-3-5-10(12)14(15,16)17/h3-7H,2,8H2,1H3,(H,20,21).
What are the key properties of 1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid?
1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid has a molecular weight of 314.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 117217936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).