2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid

C18H16N2O4S — CID 18914548

IUPAC2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2nn(CC(=O)O)cc2-c2ccccc2)cc1
InChIInChI=1S/C18H16N2O4S/c1-25(23,24)15-9-7-14(8-10-15)18-16(13-5-3-2-4-6-13)11-20(19-18)12-17(21)22/h2-11H,12H2,1H3,(H,21,22)
InChIKeyXWFFBAVGQLSDHG-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.71
Rot. Bonds5

About 2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid

2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid (PubChem CID 18914548) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid
PubChem CID18914548
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2nn(CC(=O)O)cc2-c2ccccc2)cc1
InChIInChI=1S/C18H16N2O4S/c1-25(23,24)15-9-7-14(8-10-15)18-16(13-5-3-2-4-6-13)11-20(19-18)12-17(21)22/h2-11H,12H2,1H3,(H,21,22)
InChIKeyXWFFBAVGQLSDHG-UHFFFAOYSA-N
XLogP2.71
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid (CID 18914548) is 2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid is CS(=O)(=O)c1ccc(-c2nn(CC(=O)O)cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid?
The InChIKey is XWFFBAVGQLSDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-25(23,24)15-9-7-14(8-10-15)18-16(13-5-3-2-4-6-13)11-20(19-18)12-17(21)22/h2-11H,12H2,1H3,(H,21,22).
What are the key properties of 2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid?
2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid has a molecular weight of 356.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).