4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid

C23H15F3N2O2 — CID 90894596

IUPAC4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccccc3)nn2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H15F3N2O2/c24-23(25,26)18-7-4-8-19(13-18)28-21(16-9-11-17(12-10-16)22(29)30)14-20(27-28)15-5-2-1-3-6-15/h1-14H,(H,29,30)
InChIKeyDXYIZGUOSMTQKD-UHFFFAOYSA-N
MW408.38 g/mol
LogP5.92
Rot. Bonds4

About 4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid

4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid (PubChem CID 90894596) has the molecular formula C23H15F3N2O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid
PubChem CID90894596
Molecular FormulaC23H15F3N2O2
Molecular Weight408.38 g/mol
Exact Mass408.11
IUPAC Name4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccccc3)nn2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H15F3N2O2/c24-23(25,26)18-7-4-8-19(13-18)28-21(16-9-11-17(12-10-16)22(29)30)14-20(27-28)15-5-2-1-3-6-15/h1-14H,(H,29,30)
InChIKeyDXYIZGUOSMTQKD-UHFFFAOYSA-N
XLogP5.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid (CID 90894596) is 4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccccc3)nn2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid?
The InChIKey is DXYIZGUOSMTQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O2/c24-23(25,26)18-7-4-8-19(13-18)28-21(16-9-11-17(12-10-16)22(29)30)14-20(27-28)15-5-2-1-3-6-15/h1-14H,(H,29,30).
What are the key properties of 4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid?
4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid has a molecular weight of 408.38 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 90894596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).