1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid

C11H11FN2O3S — CID 87530789

IUPAC1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)O
InChIInChI=1S/C11H11FN2O3S/c1-7-11(18(15,16)17)8(2)14(13-7)10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,15,16,17)
InChIKeyHTBKDTAQSUGVLT-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.87
Rot. Bonds2

About 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid

1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid (PubChem CID 87530789) has the molecular formula C11H11FN2O3S and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid
PubChem CID87530789
Molecular FormulaC11H11FN2O3S
Molecular Weight270.28 g/mol
Exact Mass270.05
IUPAC Name1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)O
InChIInChI=1S/C11H11FN2O3S/c1-7-11(18(15,16)17)8(2)14(13-7)10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,15,16,17)
InChIKeyHTBKDTAQSUGVLT-UHFFFAOYSA-N
XLogP1.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazine
CID 53075855
1-(4-fluorophenyl)-3,5-dimethyl-N-(2-methylbutan-2-yl)pyrazole-4-sulfonamide
CID 53075852
N-(4-fluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773337
N-(2-ethylphenyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 53075803
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
N-(3-acetylphenyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 53075839
methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 60601149
N-(3-bromophenyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 53075881
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-fluorophenyl)acetamide
CID 38199854
1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea
CID 88812381
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
1-(4-fluorophenyl)-3,5-dimethyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25336520

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid?
The IUPAC name of 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid (CID 87530789) is 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid?
The canonical SMILES for 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid is Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)O.
What is the InChIKey of 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid?
The InChIKey is HTBKDTAQSUGVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3S/c1-7-11(18(15,16)17)8(2)14(13-7)10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid?
1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid has a molecular weight of 270.28 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid is sourced from PubChem (CID 87530789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).