3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid

C11H10FN3O4S — CID 79187222

IUPAC3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccn[nH]2)c(F)c1
InChIInChI=1S/C11H10FN3O4S/c12-9-5-7(11(16)17)1-2-10(9)20(18,19)14-6-8-3-4-13-15-8/h1-5,14H,6H2,(H,13,15)(H,16,17)
InChIKeyPNXKCHCGRUWJOW-UHFFFAOYSA-N
MW299.28 g/mol
LogP0.73
Rot. Bonds5

About 3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid

3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid (PubChem CID 79187222) has the molecular formula C11H10FN3O4S and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid
PubChem CID79187222
Molecular FormulaC11H10FN3O4S
Molecular Weight299.28 g/mol
Exact Mass299.04
IUPAC Name3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccn[nH]2)c(F)c1
InChIInChI=1S/C11H10FN3O4S/c12-9-5-7(11(16)17)1-2-10(9)20(18,19)14-6-8-3-4-13-15-8/h1-5,14H,6H2,(H,13,15)(H,16,17)
InChIKeyPNXKCHCGRUWJOW-UHFFFAOYSA-N
XLogP0.73
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid
CID 79177921
5-fluoro-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide
CID 61283363
3-fluoro-4-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 79177879
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 79177663
3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 79177671
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
5-chloro-2-cyano-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide
CID 61284926
3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390664
3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid
CID 106290816

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid (CID 79187222) is 3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCc2ccn[nH]2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid?
The InChIKey is PNXKCHCGRUWJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4S/c12-9-5-7(11(16)17)1-2-10(9)20(18,19)14-6-8-3-4-13-15-8/h1-5,14H,6H2,(H,13,15)(H,16,17).
What are the key properties of 3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid?
3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid has a molecular weight of 299.28 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 79187222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).