1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid

C13H9F3N2O4 — CID 117218974

IUPAC1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O4/c1-18-10(9(6-17-18)11(19)20)12(21)22-8-4-2-3-7(5-8)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyFZMSPHFHMKFUJN-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.36
Rot. Bonds3

About 1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid

1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid (PubChem CID 117218974) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid
PubChem CID117218974
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O4/c1-18-10(9(6-17-18)11(19)20)12(21)22-8-4-2-3-7(5-8)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyFZMSPHFHMKFUJN-UHFFFAOYSA-N
XLogP2.36
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid (CID 117218974) is 1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid?
The InChIKey is FZMSPHFHMKFUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c1-18-10(9(6-17-18)11(19)20)12(21)22-8-4-2-3-7(5-8)13(14,15)16/h2-6H,1H3,(H,19,20).
What are the key properties of 1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid?
1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid has a molecular weight of 314.22 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid is sourced from PubChem (CID 117218974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).