5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C6H4F4N2O2 — CID 23361723

IUPAC5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)O)c1F
InChIInChI=1S/C6H4F4N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
InChIKeyCFIFNLXETZBBAS-UHFFFAOYSA-N
MW212.10 g/mol
LogP1.28
Rot. Bonds1

About 5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 23361723) has the molecular formula C6H4F4N2O2 and a molecular weight of 212.10 g/mol. Its IUPAC name is 5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID23361723
Molecular FormulaC6H4F4N2O2
Molecular Weight212.10 g/mol
Exact Mass212.02
IUPAC Name5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)O)c1F
InChIInChI=1S/C6H4F4N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
InChIKeyCFIFNLXETZBBAS-UHFFFAOYSA-N
XLogP1.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.10
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 23361723) is 5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cn1nc(C(F)(F)F)c(C(=O)O)c1F.
What is the InChIKey of 5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is CFIFNLXETZBBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F4N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14).
What are the key properties of 5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 212.10 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 23361723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).