2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid

C18H16BrN3O4S — CID 22315393

IUPAC2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)c1Br
InChIInChI=1S/C18H16BrN3O4S/c1-11(18(23)24)16-15(19)17(12-5-3-2-4-6-12)22(21-16)13-7-9-14(10-8-13)27(20,25)26/h2-11H,1H3,(H,23,24)(H2,20,25,26)
InChIKeyWOIUJHRJDPNFPA-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid

2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid (PubChem CID 22315393) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is 2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
PubChem CID22315393
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Name2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)c1Br
InChIInChI=1S/C18H16BrN3O4S/c1-11(18(23)24)16-15(19)17(12-5-3-2-4-6-12)22(21-16)13-7-9-14(10-8-13)27(20,25)26/h2-11H,1H3,(H,23,24)(H2,20,25,26)
InChIKeyWOIUJHRJDPNFPA-UHFFFAOYSA-N
XLogP3.14
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid (CID 22315393) is 2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid is CC(C(=O)O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)c1Br.
What is the InChIKey of 2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is WOIUJHRJDPNFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-11(18(23)24)16-15(19)17(12-5-3-2-4-6-12)22(21-16)13-7-9-14(10-8-13)27(20,25)26/h2-11H,1H3,(H,23,24)(H2,20,25,26).
What are the key properties of 2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid?
2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 450.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 22315393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).