5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid

C22H14F3N3O2 — CID 53307940

IUPAC5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1C(F)(F)F
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)19-7-6-15(12-17(19)21(29)30)18-13-28(16-4-2-1-3-5-16)27-20(18)14-8-10-26-11-9-14/h1-13H,(H,29,30)
InChIKeyAQAOBVWFZGPDQX-UHFFFAOYSA-N
MW409.37 g/mol
LogP5.32
Rot. Bonds4

About 5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid

5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid (PubChem CID 53307940) has the molecular formula C22H14F3N3O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid
PubChem CID53307940
Molecular FormulaC22H14F3N3O2
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1C(F)(F)F
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)19-7-6-15(12-17(19)21(29)30)18-13-28(16-4-2-1-3-5-16)27-20(18)14-8-10-26-11-9-14/h1-13H,(H,29,30)
InChIKeyAQAOBVWFZGPDQX-UHFFFAOYSA-N
XLogP5.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.37
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid (CID 53307940) is 5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid is O=C(O)c1cc(-c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1C(F)(F)F.
What is the InChIKey of 5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is AQAOBVWFZGPDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2/c23-22(24,25)19-7-6-15(12-17(19)21(29)30)18-13-28(16-4-2-1-3-5-16)27-20(18)14-8-10-26-11-9-14/h1-13H,(H,29,30).
What are the key properties of 5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid?
5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 409.37 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 53307940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).