3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid

C12H12FN3O4S — CID 43543591

IUPAC3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCn1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2F)cn1
InChIInChI=1S/C12H12FN3O4S/c1-2-16-7-9(6-14-16)15-21(19,20)11-5-8(12(17)18)3-4-10(11)13/h3-7,15H,2H2,1H3,(H,17,18)
InChIKeyAWGOUKNHOGSLDR-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.54
Rot. Bonds5

About 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid

3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid (PubChem CID 43543591) has the molecular formula C12H12FN3O4S and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid
PubChem CID43543591
Molecular FormulaC12H12FN3O4S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCn1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2F)cn1
InChIInChI=1S/C12H12FN3O4S/c1-2-16-7-9(6-14-16)15-21(19,20)11-5-8(12(17)18)3-4-10(11)13/h3-7,15H,2H2,1H3,(H,17,18)
InChIKeyAWGOUKNHOGSLDR-UHFFFAOYSA-N
XLogP1.54
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1-Benzyl-1H-pyrazol-3-yl)-benzenesulfonylamino]-4-fluoro-benzoic acid
CID 44604808
2-[[3-[1-(3-Methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
CID 44605020
2-[[3-(1-Methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
CID 44605018
2-[[3-[1-(2-Methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
CID 44605019
2-fluoro-5-(N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)sulfamoyl)benzoic acid
CID 71810317
4-Fluoro-3-[(2-fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]benzoic acid
CID 72114195
3-[4-[[1-(2,2,2-Trifluoroethyl)pyrazol-4-yl]sulfamoyl]phenyl]propanoic acid
CID 72132756
4-[[1-(2,2,2-Trifluoroethyl)pyrazol-4-yl]sulfamoyl]benzoic acid
CID 72132808
4-[(2-Fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]benzoic acid
CID 72139405
US12384753, Example 54
CID 167475451
3-[(isopropylamino)sulfonyl]-5-(1H-pyrazol-1-yl)benzoic acid
CID 56866874
methyl 4-(N-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)sulfamoyl)benzoate
CID 72719678

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid (CID 43543591) is 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid is CCn1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2F)cn1.
What is the InChIKey of 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid?
The InChIKey is AWGOUKNHOGSLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4S/c1-2-16-7-9(6-14-16)15-21(19,20)11-5-8(12(17)18)3-4-10(11)13/h3-7,15H,2H2,1H3,(H,17,18).
What are the key properties of 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid?
3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid has a molecular weight of 313.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 43543591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).