4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

C23H14ClF3N2O2 — CID 135368263

IUPAC4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(-c3ccc(Cl)cc3)c2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H14ClF3N2O2/c24-16-9-5-14(6-10-16)19-13-28-29(17-11-7-15(8-12-17)22(30)31)21(19)18-3-1-2-4-20(18)23(25,26)27/h1-13H,(H,30,31)
InChIKeyPLDWFVGRDUACEU-UHFFFAOYSA-N
MW442.82 g/mol
LogP6.58
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (PubChem CID 135368263) has the molecular formula C23H14ClF3N2O2 and a molecular weight of 442.82 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
PubChem CID135368263
Molecular FormulaC23H14ClF3N2O2
Molecular Weight442.82 g/mol
Exact Mass442.07
IUPAC Name4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(-c3ccc(Cl)cc3)c2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H14ClF3N2O2/c24-16-9-5-14(6-10-16)19-13-28-29(17-11-7-15(8-12-17)22(30)31)21(19)18-3-1-2-4-20(18)23(25,26)27/h1-13H,(H,30,31)
InChIKeyPLDWFVGRDUACEU-UHFFFAOYSA-N
XLogP6.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.82
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (CID 135368263) is 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ncc(-c3ccc(Cl)cc3)c2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is PLDWFVGRDUACEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N2O2/c24-16-9-5-14(6-10-16)19-13-28-29(17-11-7-15(8-12-17)22(30)31)21(19)18-3-1-2-4-20(18)23(25,26)27/h1-13H,(H,30,31).
What are the key properties of 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 442.82 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135368263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).