3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid

C13H15N3O4S — CID 56866874

IUPAC3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-n2cccn2)c1
InChIInChI=1S/C13H15N3O4S/c1-9(2)15-21(19,20)12-7-10(13(17)18)6-11(8-12)16-5-3-4-14-16/h3-9,15H,1-2H3,(H,17,18)
InChIKeyLHVOVWXKHDMOJX-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.26
Rot. Bonds5

About 3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid

3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid (PubChem CID 56866874) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid
PubChem CID56866874
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-n2cccn2)c1
InChIInChI=1S/C13H15N3O4S/c1-9(2)15-21(19,20)12-7-10(13(17)18)6-11(8-12)16-5-3-4-14-16/h3-9,15H,1-2H3,(H,17,18)
InChIKeyLHVOVWXKHDMOJX-UHFFFAOYSA-N
XLogP1.26
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid?
The IUPAC name of 3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid (CID 56866874) is 3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid.
What is the SMILES notation for 3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid?
The canonical SMILES for 3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid is CC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-n2cccn2)c1.
What is the InChIKey of 3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid?
The InChIKey is LHVOVWXKHDMOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9(2)15-21(19,20)12-7-10(13(17)18)6-11(8-12)16-5-3-4-14-16/h3-9,15H,1-2H3,(H,17,18).
What are the key properties of 3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid?
3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylsulfamoyl)-5-pyrazol-1-ylbenzoic acid is sourced from PubChem (CID 56866874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).