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

C18H16ClN3O4S — CID 22315561

IUPAC3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClN3O4S/c19-13-3-1-12(2-4-13)17-11-14(5-10-18(23)24)21-22(17)15-6-8-16(9-7-15)27(20,25)26/h1-4,6-9,11H,5,10H2,(H,23,24)(H2,20,25,26)
InChIKeyMVPGGBFUKDRHPC-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.86
Rot. Bonds6

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

3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid (PubChem CID 22315561) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
PubChem CID22315561
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClN3O4S/c19-13-3-1-12(2-4-13)17-11-14(5-10-18(23)24)21-22(17)15-6-8-16(9-7-15)27(20,25)26/h1-4,6-9,11H,5,10H2,(H,23,24)(H2,20,25,26)
InChIKeyMVPGGBFUKDRHPC-UHFFFAOYSA-N
XLogP2.86
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid (CID 22315561) is 3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid is NS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is MVPGGBFUKDRHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c19-13-3-1-12(2-4-13)17-11-14(5-10-18(23)24)21-22(17)15-6-8-16(9-7-15)27(20,25)26/h1-4,6-9,11H,5,10H2,(H,23,24)(H2,20,25,26).
What are the key properties of 3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 405.86 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 22315561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).