3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid

C15H13F3N2O4 — CID 171361724

IUPAC3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)Cn1cc(-c2cc(C(=O)O)ccc2C(F)(F)F)cn1
InChIInChI=1S/C15H13F3N2O4/c1-2-24-13(21)8-20-7-10(6-19-20)11-5-9(14(22)23)3-4-12(11)15(16,17)18/h3-7H,2,8H2,1H3,(H,22,23)
InChIKeyOWBMTOYUAGIOEV-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.83
Rot. Bonds5

About 3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid

3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid (PubChem CID 171361724) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is 3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid
PubChem CID171361724
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)Cn1cc(-c2cc(C(=O)O)ccc2C(F)(F)F)cn1
InChIInChI=1S/C15H13F3N2O4/c1-2-24-13(21)8-20-7-10(6-19-20)11-5-9(14(22)23)3-4-12(11)15(16,17)18/h3-7H,2,8H2,1H3,(H,22,23)
InChIKeyOWBMTOYUAGIOEV-UHFFFAOYSA-N
XLogP2.83
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid
CID 162677627
ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
CID 118550959
ethyl 2-[4-(3-propan-2-ylphenyl)pyrazol-1-yl]acetate
CID 123549077
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate
CID 172989928
ethyl 2-[4-(aminomethyl)pyrazol-1-yl]acetate
CID 122240626
ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate
CID 172993917
ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
CID 59726341
methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate
CID 63328172
1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone
CID 172877584
methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate
CID 156613093
2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 172915492

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid (CID 171361724) is 3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid is CCOC(=O)Cn1cc(-c2cc(C(=O)O)ccc2C(F)(F)F)cn1.
What is the InChIKey of 3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is OWBMTOYUAGIOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-2-24-13(21)8-20-7-10(6-19-20)11-5-9(14(22)23)3-4-12(11)15(16,17)18/h3-7H,2,8H2,1H3,(H,22,23).
What are the key properties of 3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid?
3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 342.27 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171361724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).