4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid

C12H11FN2O4S — CID 82866210

IUPAC4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
SMILESCn1ccc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H11FN2O4S/c1-15-5-4-9(14-15)7-20(18,19)11-6-8(12(16)17)2-3-10(11)13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyJCQXTHJSPZIDPF-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.23
Rot. Bonds4

About 4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid

4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid (PubChem CID 82866210) has the molecular formula C12H11FN2O4S and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
PubChem CID82866210
Molecular FormulaC12H11FN2O4S
Molecular Weight298.30 g/mol
Exact Mass298.04
IUPAC Name4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
SMILESCn1ccc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H11FN2O4S/c1-15-5-4-9(14-15)7-20(18,19)11-6-8(12(16)17)2-3-10(11)13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyJCQXTHJSPZIDPF-UHFFFAOYSA-N
XLogP1.23
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858201
4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82865282
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323646
5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858121
4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
CID 102881270
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 62127980
4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323643
2,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207747
3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
CID 43140911
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
3-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82882885

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid (CID 82866210) is 4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid is Cn1ccc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The InChIKey is JCQXTHJSPZIDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c1-15-5-4-9(14-15)7-20(18,19)11-6-8(12(16)17)2-3-10(11)13/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid has a molecular weight of 298.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 82866210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).