1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

C11H6F4N2O2 — CID 55181812

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C11H6F4N2O2/c12-7-2-1-6(11(13,14)15)5-9(7)17-4-3-8(16-17)10(18)19/h1-5H,(H,18,19)
InChIKeyDPJSRUNPHCBYFD-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.73
Rot. Bonds2

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 55181812) has the molecular formula C11H6F4N2O2 and a molecular weight of 274.17 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
PubChem CID55181812
Molecular FormulaC11H6F4N2O2
Molecular Weight274.17 g/mol
Exact Mass274.04
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C11H6F4N2O2/c12-7-2-1-6(11(13,14)15)5-9(7)17-4-3-8(16-17)10(18)19/h1-5H,(H,18,19)
InChIKeyDPJSRUNPHCBYFD-UHFFFAOYSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (CID 55181812) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cc(C(F)(F)F)ccc2F)n1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is DPJSRUNPHCBYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2O2/c12-7-2-1-6(11(13,14)15)5-9(7)17-4-3-8(16-17)10(18)19/h1-5H,(H,18,19).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 274.17 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 55181812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).