5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid

C11H6F4N2O2 — CID 83810706

IUPAC5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H6F4N2O2/c12-8-2-1-5(11(13,14)15)3-6(8)9-7(10(18)19)4-16-17-9/h1-4H,(H,16,17)(H,18,19)
InChIKeyWBULNASYYQMYMA-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.93
Rot. Bonds2

About 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid

5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 83810706) has the molecular formula C11H6F4N2O2 and a molecular weight of 274.17 g/mol. Its IUPAC name is 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
PubChem CID83810706
Molecular FormulaC11H6F4N2O2
Molecular Weight274.17 g/mol
Exact Mass274.04
IUPAC Name5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H6F4N2O2/c12-8-2-1-5(11(13,14)15)3-6(8)9-7(10(18)19)4-16-17-9/h1-4H,(H,16,17)(H,18,19)
InChIKeyWBULNASYYQMYMA-UHFFFAOYSA-N
XLogP2.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid (CID 83810706) is 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1-c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is WBULNASYYQMYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2O2/c12-8-2-1-5(11(13,14)15)3-6(8)9-7(10(18)19)4-16-17-9/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid?
5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 274.17 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 83810706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).