1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid

C19H23F3N2O4 — CID 71610572

IUPAC1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCC(CC)COc1ccc(OC(F)(F)F)cc1Cn1ncc(C(=O)O)c1C
InChIInChI=1S/C19H23F3N2O4/c1-4-13(5-2)11-27-17-7-6-15(28-19(20,21)22)8-14(17)10-24-12(3)16(9-23-24)18(25)26/h6-9,13H,4-5,10-11H2,1-3H3,(H,25,26)
InChIKeyMYAHUKGIBUJXIM-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.65
Rot. Bonds9

About 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid

1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 71610572) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID71610572
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCC(CC)COc1ccc(OC(F)(F)F)cc1Cn1ncc(C(=O)O)c1C
InChIInChI=1S/C19H23F3N2O4/c1-4-13(5-2)11-27-17-7-6-15(28-19(20,21)22)8-14(17)10-24-12(3)16(9-23-24)18(25)26/h6-9,13H,4-5,10-11H2,1-3H3,(H,25,26)
InChIKeyMYAHUKGIBUJXIM-UHFFFAOYSA-N
XLogP4.65
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid (CID 71610572) is 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid is CCC(CC)COc1ccc(OC(F)(F)F)cc1Cn1ncc(C(=O)O)c1C.
What is the InChIKey of 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is MYAHUKGIBUJXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-4-13(5-2)11-27-17-7-6-15(28-19(20,21)22)8-14(17)10-24-12(3)16(9-23-24)18(25)26/h6-9,13H,4-5,10-11H2,1-3H3,(H,25,26).
What are the key properties of 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid?
1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 400.40 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 71610572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).