4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid

C12H12FN3O4S — CID 79180364

IUPAC4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2F)n(C)n1
InChIInChI=1S/C12H12FN3O4S/c1-7-5-11(16(2)14-7)15-21(19,20)10-4-3-8(12(17)18)6-9(10)13/h3-6,15H,1-2H3,(H,17,18)
InChIKeyXXUOLPMHPOQUFS-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.37
Rot. Bonds4

About 4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid

4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid (PubChem CID 79180364) has the molecular formula C12H12FN3O4S and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid
PubChem CID79180364
Molecular FormulaC12H12FN3O4S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2F)n(C)n1
InChIInChI=1S/C12H12FN3O4S/c1-7-5-11(16(2)14-7)15-21(19,20)10-4-3-8(12(17)18)6-9(10)13/h3-6,15H,1-2H3,(H,17,18)
InChIKeyXXUOLPMHPOQUFS-UHFFFAOYSA-N
XLogP1.37
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid (CID 79180364) is 4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid is Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2F)n(C)n1.
What is the InChIKey of 4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid?
The InChIKey is XXUOLPMHPOQUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4S/c1-7-5-11(16(2)14-7)15-21(19,20)10-4-3-8(12(17)18)6-9(10)13/h3-6,15H,1-2H3,(H,17,18).
What are the key properties of 4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid?
4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid has a molecular weight of 313.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 79180364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).