3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid

C18H16IN3O4S — CID 53318791

IUPAC3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2cccc(I)c2)cc1
InChIInChI=1S/C18H16IN3O4S/c19-13-3-1-2-12(10-13)17-11-14(4-9-18(23)24)21-22(17)15-5-7-16(8-6-15)27(20,25)26/h1-3,5-8,10-11H,4,9H2,(H,23,24)(H2,20,25,26)
InChIKeyMHADQHXBAAOHMS-UHFFFAOYSA-N
MW497.31 g/mol
LogP2.81
Rot. Bonds6

About 3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid

3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid (PubChem CID 53318791) has the molecular formula C18H16IN3O4S and a molecular weight of 497.31 g/mol. Its IUPAC name is 3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
PubChem CID53318791
Molecular FormulaC18H16IN3O4S
Molecular Weight497.31 g/mol
Exact Mass496.99
IUPAC Name3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2cccc(I)c2)cc1
InChIInChI=1S/C18H16IN3O4S/c19-13-3-1-2-12(10-13)17-11-14(4-9-18(23)24)21-22(17)15-5-7-16(8-6-15)27(20,25)26/h1-3,5-8,10-11H,4,9H2,(H,23,24)(H2,20,25,26)
InChIKeyMHADQHXBAAOHMS-UHFFFAOYSA-N
XLogP2.81
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid (CID 53318791) is 3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid is NS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2cccc(I)c2)cc1.
What is the InChIKey of 3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is MHADQHXBAAOHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O4S/c19-13-3-1-2-12(10-13)17-11-14(4-9-18(23)24)21-22(17)15-5-7-16(8-6-15)27(20,25)26/h1-3,5-8,10-11H,4,9H2,(H,23,24)(H2,20,25,26).
What are the key properties of 3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 497.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 53318791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).