2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C22H15F3N2O4S2 — CID 59631629

IUPAC2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3C(=O)O)s2)c1
InChIInChI=1S/C22H15F3N2O4S2/c1-33(30,31)14-6-4-5-13(11-14)18-9-10-19(32-18)17-12-20(22(23,24)25)26-27(17)16-8-3-2-7-15(16)21(28)29/h2-12H,1H3,(H,28,29)
InChIKeyPTILIRPWUMEEDD-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.39
Rot. Bonds5

About 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 59631629) has the molecular formula C22H15F3N2O4S2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID59631629
Molecular FormulaC22H15F3N2O4S2
Molecular Weight492.50 g/mol
Exact Mass492.04
IUPAC Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3C(=O)O)s2)c1
InChIInChI=1S/C22H15F3N2O4S2/c1-33(30,31)14-6-4-5-13(11-14)18-9-10-19(32-18)17-12-20(22(23,24)25)26-27(17)16-8-3-2-7-15(16)21(28)29/h2-12H,1H3,(H,28,29)
InChIKeyPTILIRPWUMEEDD-UHFFFAOYSA-N
XLogP5.39
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 59631629) is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3C(=O)O)s2)c1.
What is the InChIKey of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is PTILIRPWUMEEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4S2/c1-33(30,31)14-6-4-5-13(11-14)18-9-10-19(32-18)17-12-20(22(23,24)25)26-27(17)16-8-3-2-7-15(16)21(28)29/h2-12H,1H3,(H,28,29).
What are the key properties of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 492.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 59631629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).