3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid

C15H16N2O6S — CID 22728900

IUPAC3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid
SMILESCCOC(=O)c1cc(C)nn1-c1cc(C(=O)O)ccc1S(C)(=O)=O
InChIInChI=1S/C15H16N2O6S/c1-4-23-15(20)12-7-9(2)16-17(12)11-8-10(14(18)19)5-6-13(11)24(3,21)22/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyUEYTYHXTDYSAIC-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.46
Rot. Bonds5

About 3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid

3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid (PubChem CID 22728900) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid
PubChem CID22728900
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid
SMILESCCOC(=O)c1cc(C)nn1-c1cc(C(=O)O)ccc1S(C)(=O)=O
InChIInChI=1S/C15H16N2O6S/c1-4-23-15(20)12-7-9(2)16-17(12)11-8-10(14(18)19)5-6-13(11)24(3,21)22/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyUEYTYHXTDYSAIC-UHFFFAOYSA-N
XLogP1.46
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid?
The IUPAC name of 3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid (CID 22728900) is 3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid is CCOC(=O)c1cc(C)nn1-c1cc(C(=O)O)ccc1S(C)(=O)=O.
What is the InChIKey of 3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid?
The InChIKey is UEYTYHXTDYSAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-4-23-15(20)12-7-9(2)16-17(12)11-8-10(14(18)19)5-6-13(11)24(3,21)22/h5-8H,4H2,1-3H3,(H,18,19).
What are the key properties of 3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid?
3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid has a molecular weight of 352.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 22728900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).