4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid

C12H12BrN3O4S — CID 104617559

IUPAC4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
SMILESCc1[nH]nc(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)c1C
InChIInChI=1S/C12H12BrN3O4S/c1-6-7(2)14-15-11(6)16-21(19,20)10-5-8(12(17)18)3-4-9(10)13/h3-5H,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyPPXBSWITHHEOHD-UHFFFAOYSA-N
MW374.22 g/mol
LogP2.29
Rot. Bonds4

About 4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid

4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid (PubChem CID 104617559) has the molecular formula C12H12BrN3O4S and a molecular weight of 374.22 g/mol. Its IUPAC name is 4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
PubChem CID104617559
Molecular FormulaC12H12BrN3O4S
Molecular Weight374.22 g/mol
Exact Mass372.97
IUPAC Name4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
SMILESCc1[nH]nc(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)c1C
InChIInChI=1S/C12H12BrN3O4S/c1-6-7(2)14-15-11(6)16-21(19,20)10-5-8(12(17)18)3-4-9(10)13/h3-5H,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyPPXBSWITHHEOHD-UHFFFAOYSA-N
XLogP2.29
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 112699522
4-bromo-3-[(3-methyl-2-pyridinyl)sulfamoyl]benzoic acid
CID 28828893
4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
CID 104935776
2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
CID 104617545
4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720675
2-bromo-5-chloro-N-(4-cyano-5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 100668364
2-amino-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4,5-dimethylbenzenesulfonamide
CID 104617090
3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzenesulfonamide
CID 115698055
4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794818
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 115750918
3-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzamide
CID 112696158
3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 45291384

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid (CID 104617559) is 4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid is Cc1[nH]nc(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)c1C.
What is the InChIKey of 4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
The InChIKey is PPXBSWITHHEOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4S/c1-6-7(2)14-15-11(6)16-21(19,20)10-5-8(12(17)18)3-4-9(10)13/h3-5H,1-2H3,(H,17,18)(H2,14,15,16).
What are the key properties of 4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid has a molecular weight of 374.22 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104617559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).