3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid

C18H13F3N2O4S — CID 67646723

IUPAC3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2cccc(C(=O)O)c2-c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O4S/c1-28(26,27)11-7-5-10(6-8-11)12-3-2-4-13(17(24)25)15(12)14-9-22-23-16(14)18(19,20)21/h2-9H,1H3,(H,22,23)(H,24,25)
InChIKeyNKKWHHLQQTYHJZ-UHFFFAOYSA-N
MW410.37 g/mol
LogP3.86
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid

3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid (PubChem CID 67646723) has the molecular formula C18H13F3N2O4S and a molecular weight of 410.37 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid
PubChem CID67646723
Molecular FormulaC18H13F3N2O4S
Molecular Weight410.37 g/mol
Exact Mass410.05
IUPAC Name3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2cccc(C(=O)O)c2-c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O4S/c1-28(26,27)11-7-5-10(6-8-11)12-3-2-4-13(17(24)25)15(12)14-9-22-23-16(14)18(19,20)21/h2-9H,1H3,(H,22,23)(H,24,25)
InChIKeyNKKWHHLQQTYHJZ-UHFFFAOYSA-N
XLogP3.86
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid?
The IUPAC name of 3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid (CID 67646723) is 3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid is CS(=O)(=O)c1ccc(-c2cccc(C(=O)O)c2-c2cn[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid?
The InChIKey is NKKWHHLQQTYHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4S/c1-28(26,27)11-7-5-10(6-8-11)12-3-2-4-13(17(24)25)15(12)14-9-22-23-16(14)18(19,20)21/h2-9H,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid?
3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid has a molecular weight of 410.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 67646723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).