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

C12H6F6N2O2 — CID 58374123

IUPAC5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C12H6F6N2O2/c13-11(14,15)7-3-1-2-4-8(7)20-9(12(16,17)18)6(5-19-20)10(21)22/h1-5H,(H,21,22)
InChIKeyWIOLBRWEQJZYOP-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.61
Rot. Bonds2

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

5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 58374123) has the molecular formula C12H6F6N2O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID58374123
Molecular FormulaC12H6F6N2O2
Molecular Weight324.18 g/mol
Exact Mass324.03
IUPAC Name5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C12H6F6N2O2/c13-11(14,15)7-3-1-2-4-8(7)20-9(12(16,17)18)6(5-19-20)10(21)22/h1-5H,(H,21,22)
InChIKeyWIOLBRWEQJZYOP-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 58374123) is 5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccccc2C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is WIOLBRWEQJZYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O2/c13-11(14,15)7-3-1-2-4-8(7)20-9(12(16,17)18)6(5-19-20)10(21)22/h1-5H,(H,21,22).
What are the key properties of 5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 324.18 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58374123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).