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

C12H12BrN3O4S — CID 104935776

IUPAC4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H12BrN3O4S/c1-6-11(7(2)15-14-6)21(19,20)16-10-5-8(12(17)18)3-4-9(10)13/h3-5,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyQDCWUWBIBKSRTI-UHFFFAOYSA-N
MW374.22 g/mol
LogP2.29
Rot. Bonds4

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

4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 104935776) has the molecular formula C12H12BrN3O4S and a molecular weight of 374.22 g/mol. Its IUPAC name is 4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
PubChem CID104935776
Molecular FormulaC12H12BrN3O4S
Molecular Weight374.22 g/mol
Exact Mass372.97
IUPAC Name4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H12BrN3O4S/c1-6-11(7(2)15-14-6)21(19,20)16-10-5-8(12(17)18)3-4-9(10)13/h3-5,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyQDCWUWBIBKSRTI-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

4-[(2-bromo-5-fluorophenyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 107624884
N-(2-bromo-4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28939204
N-(3-bromo-2-hydroxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 81497421
4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
CID 104617559
N-(5-benzoyl-2-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110360096
N-(4-bromo-2-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 2683527
N-(4-bromo-2-cyanophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 82708048
2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]phenyl]acetic acid
CID 62535345
4-bromo-3-(ethylsulfonylamino)benzoic acid
CID 104935785
N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 866897
5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid
CID 29300535
N-(2-chloro-4-hydroxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 64787560

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid (CID 104935776) is 4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid is Cc1n[nH]c(C)c1S(=O)(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is QDCWUWBIBKSRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4S/c1-6-11(7(2)15-14-6)21(19,20)16-10-5-8(12(17)18)3-4-9(10)13/h3-5,16H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid?
4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]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-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 104935776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).