3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid

C11H8F2N2O4S — CID 117486912

IUPAC3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1c(F)cc(-c2cc(C(=O)O)[nH]n2)cc1F
InChIInChI=1S/C11H8F2N2O4S/c1-20(18,19)10-6(12)2-5(3-7(10)13)8-4-9(11(16)17)15-14-8/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyIWIHLUJHIVRDAV-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.46
Rot. Bonds3

About 3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid

3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117486912) has the molecular formula C11H8F2N2O4S and a molecular weight of 302.26 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117486912
Molecular FormulaC11H8F2N2O4S
Molecular Weight302.26 g/mol
Exact Mass302.02
IUPAC Name3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1c(F)cc(-c2cc(C(=O)O)[nH]n2)cc1F
InChIInChI=1S/C11H8F2N2O4S/c1-20(18,19)10-6(12)2-5(3-7(10)13)8-4-9(11(16)17)15-14-8/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyIWIHLUJHIVRDAV-UHFFFAOYSA-N
XLogP1.46
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117486912) is 3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is CS(=O)(=O)c1c(F)cc(-c2cc(C(=O)O)[nH]n2)cc1F.
What is the InChIKey of 3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is IWIHLUJHIVRDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O4S/c1-20(18,19)10-6(12)2-5(3-7(10)13)8-4-9(11(16)17)15-14-8/h2-4H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 302.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117486912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).