3-(trifluoromethyl)pyrazole-1-carboxylic acid

C5H3F3N2O2 — CID 57160969

IUPAC3-(trifluoromethyl)pyrazole-1-carboxylic acid
SMILESO=C(O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2-10(9-3)4(11)12/h1-2H,(H,11,12)
InChIKeyFSFCRTDSRYAOGY-UHFFFAOYSA-N
MW180.09 g/mol
LogP1.43
Rot. Bonds

About 3-(trifluoromethyl)pyrazole-1-carboxylic acid

3-(trifluoromethyl)pyrazole-1-carboxylic acid (PubChem CID 57160969) has the molecular formula C5H3F3N2O2 and a molecular weight of 180.09 g/mol. Its IUPAC name is 3-(trifluoromethyl)pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)pyrazole-1-carboxylic acid
PubChem CID57160969
Molecular FormulaC5H3F3N2O2
Molecular Weight180.09 g/mol
Exact Mass180.01
IUPAC Name3-(trifluoromethyl)pyrazole-1-carboxylic acid
SMILESO=C(O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2-10(9-3)4(11)12/h1-2H,(H,11,12)
InChIKeyFSFCRTDSRYAOGY-UHFFFAOYSA-N
XLogP1.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.09
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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CID 23149202
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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)pyrazole-1-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)pyrazole-1-carboxylic acid (CID 57160969) is 3-(trifluoromethyl)pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)pyrazole-1-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)pyrazole-1-carboxylic acid is O=C(O)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-(trifluoromethyl)pyrazole-1-carboxylic acid?
The InChIKey is FSFCRTDSRYAOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2-10(9-3)4(11)12/h1-2H,(H,11,12).
What are the key properties of 3-(trifluoromethyl)pyrazole-1-carboxylic acid?
3-(trifluoromethyl)pyrazole-1-carboxylic acid has a molecular weight of 180.09 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)pyrazole-1-carboxylic acid is sourced from PubChem (CID 57160969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).