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

C13H15N3O4S — CID 60999441

IUPAC3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2cn[nH]c2)c1C
InChIInChI=1S/C13H15N3O4S/c1-8-3-11(13(17)18)4-12(9(8)2)21(19,20)16-7-10-5-14-15-6-10/h3-6,16H,7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyNMIDDLLRTKJFHX-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.20
Rot. Bonds5

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

3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid (PubChem CID 60999441) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid
PubChem CID60999441
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2cn[nH]c2)c1C
InChIInChI=1S/C13H15N3O4S/c1-8-3-11(13(17)18)4-12(9(8)2)21(19,20)16-7-10-5-14-15-6-10/h3-6,16H,7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyNMIDDLLRTKJFHX-UHFFFAOYSA-N
XLogP1.20
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid
CID 115588816
3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 114379208
2-fluoro-5-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897316
5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016086
3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 61074119
2-methyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzamide
CID 61003075
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 61067603
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
2-(1H-pyrazol-4-ylmethylsulfamoyl)propanoic acid
CID 61458135
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid (CID 60999441) is 3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCc2cn[nH]c2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid?
The InChIKey is NMIDDLLRTKJFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8-3-11(13(17)18)4-12(9(8)2)21(19,20)16-7-10-5-14-15-6-10/h3-6,16H,7H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid?
3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 60999441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).