3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid

C26H23BrN2O2 — CID 11754688

IUPAC3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H23BrN2O2/c1-17-6-12-23(13-7-17)29-25(19-8-10-21(27)11-9-19)16-22(28-29)15-24(26(30)31)20-5-3-4-18(2)14-20/h3-14,16,24H,15H2,1-2H3,(H,30,31)
InChIKeyZSYFUGGSNDNPHV-UHFFFAOYSA-N
MW475.39 g/mol
LogP6.33
Rot. Bonds6

About 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid

3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 11754688) has the molecular formula C26H23BrN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
PubChem CID11754688
Molecular FormulaC26H23BrN2O2
Molecular Weight475.39 g/mol
Exact Mass474.09
IUPAC Name3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H23BrN2O2/c1-17-6-12-23(13-7-17)29-25(19-8-10-21(27)11-9-19)16-22(28-29)15-24(26(30)31)20-5-3-4-18(2)14-20/h3-14,16,24H,15H2,1-2H3,(H,30,31)
InChIKeyZSYFUGGSNDNPHV-UHFFFAOYSA-N
XLogP6.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (CID 11754688) is 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is Cc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The InChIKey is ZSYFUGGSNDNPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O2/c1-17-6-12-23(13-7-17)29-25(19-8-10-21(27)11-9-19)16-22(28-29)15-24(26(30)31)20-5-3-4-18(2)14-20/h3-14,16,24H,15H2,1-2H3,(H,30,31).
What are the key properties of 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 475.39 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 11754688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).