5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid

C12H11FN2O4S — CID 117480723

IUPAC5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cccc(S(C)(=O)=O)c1F
InChIInChI=1S/C12H11FN2O4S/c1-15-9(6-8(14-15)12(16)17)7-4-3-5-10(11(7)13)20(2,18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyRWGQDHUXYYKDCR-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.33
Rot. Bonds3

About 5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117480723) has the molecular formula C12H11FN2O4S and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117480723
Molecular FormulaC12H11FN2O4S
Molecular Weight298.30 g/mol
Exact Mass298.04
IUPAC Name5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cccc(S(C)(=O)=O)c1F
InChIInChI=1S/C12H11FN2O4S/c1-15-9(6-8(14-15)12(16)17)7-4-3-5-10(11(7)13)20(2,18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyRWGQDHUXYYKDCR-UHFFFAOYSA-N
XLogP1.33
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117480723) is 5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cccc(S(C)(=O)=O)c1F.
What is the InChIKey of 5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is RWGQDHUXYYKDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c1-15-9(6-8(14-15)12(16)17)7-4-3-5-10(11(7)13)20(2,18)19/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117480723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).