3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid

C13H14BrN3O4S — CID 75399979

IUPAC3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid
SMILESCn1nc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1Br
InChIInChI=1S/C13H14BrN3O4S/c1-17-11(14)8-12(15-17)16-22(20,21)10-5-2-9(3-6-10)4-7-13(18)19/h2-3,5-6,8H,4,7H2,1H3,(H,15,16)(H,18,19)
InChIKeyZYPQAQMPGMDLGB-UHFFFAOYSA-N
MW388.24 g/mol
LogP2.00
Rot. Bonds6

About 3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid

3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid (PubChem CID 75399979) has the molecular formula C13H14BrN3O4S and a molecular weight of 388.24 g/mol. Its IUPAC name is 3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid
PubChem CID75399979
Molecular FormulaC13H14BrN3O4S
Molecular Weight388.24 g/mol
Exact Mass386.99
IUPAC Name3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid
SMILESCn1nc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1Br
InChIInChI=1S/C13H14BrN3O4S/c1-17-11(14)8-12(15-17)16-22(20,21)10-5-2-9(3-6-10)4-7-13(18)19/h2-3,5-6,8H,4,7H2,1H3,(H,15,16)(H,18,19)
InChIKeyZYPQAQMPGMDLGB-UHFFFAOYSA-N
XLogP2.00
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(1,5-dimethylpyrazol-3-yl)sulfamoyl]phenyl]acetic acid
CID 91645949
3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid
CID 84726762
3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]propanoic acid
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3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
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3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
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3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid
CID 9234680
3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid
CID 9234643
3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid
CID 8860708
3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid
CID 7516441
3-[4-(naphthalen-2-ylsulfamoyl)phenyl]propanoic acid
CID 9234966
3-[4-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]phenyl]propanoic acid
CID 24580865
3-[4-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]propanoic acid
CID 7516472

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid (CID 75399979) is 3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid is Cn1nc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1Br.
What is the InChIKey of 3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid?
The InChIKey is ZYPQAQMPGMDLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4S/c1-17-11(14)8-12(15-17)16-22(20,21)10-5-2-9(3-6-10)4-7-13(18)19/h2-3,5-6,8H,4,7H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid?
3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid has a molecular weight of 388.24 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 75399979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).