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

C18H15Cl2N3O4S — CID 10026233

IUPAC3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)c(Cl)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15Cl2N3O4S/c19-12-3-1-11(2-4-12)18-17(20)15(9-10-16(24)25)22-23(18)13-5-7-14(8-6-13)28(21,26)27/h1-8H,9-10H2,(H,24,25)(H2,21,26,27)
InChIKeyRWCMIZLNCPTRPH-UHFFFAOYSA-N
MW440.31 g/mol
LogP3.51
Rot. Bonds6

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

3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid (PubChem CID 10026233) has the molecular formula C18H15Cl2N3O4S and a molecular weight of 440.31 g/mol. Its IUPAC name is 3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
PubChem CID10026233
Molecular FormulaC18H15Cl2N3O4S
Molecular Weight440.31 g/mol
Exact Mass439.02
IUPAC Name3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)c(Cl)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15Cl2N3O4S/c19-12-3-1-11(2-4-12)18-17(20)15(9-10-16(24)25)22-23(18)13-5-7-14(8-6-13)28(21,26)27/h1-8H,9-10H2,(H,24,25)(H2,21,26,27)
InChIKeyRWCMIZLNCPTRPH-UHFFFAOYSA-N
XLogP3.51
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid (CID 10026233) is 3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid is NS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)c(Cl)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is RWCMIZLNCPTRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O4S/c19-12-3-1-11(2-4-12)18-17(20)15(9-10-16(24)25)22-23(18)13-5-7-14(8-6-13)28(21,26)27/h1-8H,9-10H2,(H,24,25)(H2,21,26,27).
What are the key properties of 3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 440.31 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 10026233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).