4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid

C12H13N3O4S — CID 61004285

IUPAC4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O4S/c1-8-10(6-13-15-8)7-14-20(18,19)11-4-2-9(3-5-11)12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyJUKNGJHNEOBYOK-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.89
Rot. Bonds5

About 4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid

4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid (PubChem CID 61004285) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
PubChem CID61004285
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O4S/c1-8-10(6-13-15-8)7-14-20(18,19)11-4-2-9(3-5-11)12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyJUKNGJHNEOBYOK-UHFFFAOYSA-N
XLogP0.89
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
CID 107089976
6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 62151905
N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 54896202
3-amino-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61126378
3-fluoro-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 54896485
4-methyl-3-(methylaminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015484
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 61022852
4-bromo-3-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 107650037
3-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]propanoic acid
CID 61004286
4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid
CID 110779875
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridine-4-sulfonamide
CID 61046336
5-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 54896671

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid (CID 61004285) is 4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid is Cc1[nH]ncc1CNS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
The InChIKey is JUKNGJHNEOBYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-8-10(6-13-15-8)7-14-20(18,19)11-4-2-9(3-5-11)12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 61004285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).