4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C11H7F3N2O2 — CID 2780696

IUPAC4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)9-5-6-16(15-9)8-3-1-7(2-4-8)10(17)18/h1-6H,(H,17,18)
InChIKeyZQBFVQMSDDVBSD-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.59
Rot. Bonds2

About 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 2780696) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID2780696
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)9-5-6-16(15-9)8-3-1-7(2-4-8)10(17)18/h1-6H,(H,17,18)
InChIKeyZQBFVQMSDDVBSD-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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 2780696) is 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is ZQBFVQMSDDVBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)9-5-6-16(15-9)8-3-1-7(2-4-8)10(17)18/h1-6H,(H,17,18).
What are the key properties of 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
4-[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 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 2780696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).