3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C11H7F3N2O2 — CID 63942865

IUPAC3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)9-4-5-16(15-9)8-3-1-2-7(6-8)10(17)18/h1-6H,(H,17,18)
InChIKeyVWSHMDJRQAOWGN-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.59
Rot. Bonds2

About 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 63942865) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID63942865
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)9-4-5-16(15-9)8-3-1-2-7(6-8)10(17)18/h1-6H,(H,17,18)
InChIKeyVWSHMDJRQAOWGN-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 63942865) is 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is VWSHMDJRQAOWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)9-4-5-16(15-9)8-3-1-2-7(6-8)10(17)18/h1-6H,(H,17,18).
What are the key properties of 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 256.18 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 63942865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).