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

C26H22BrClN2O2 — CID 10029311

IUPAC3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C26H22BrClN2O2/c1-16-6-9-21(10-7-16)30-25(22-11-8-19(27)13-24(22)28)15-20(29-30)14-23(26(31)32)18-5-3-4-17(2)12-18/h3-13,15,23H,14H2,1-2H3,(H,31,32)
InChIKeyAQRFHVSDCYBUJE-UHFFFAOYSA-N
MW509.83 g/mol
LogP6.98
Rot. Bonds6

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

3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 10029311) has the molecular formula C26H22BrClN2O2 and a molecular weight of 509.83 g/mol. Its IUPAC name is 3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
PubChem CID10029311
Molecular FormulaC26H22BrClN2O2
Molecular Weight509.83 g/mol
Exact Mass508.06
IUPAC Name3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C26H22BrClN2O2/c1-16-6-9-21(10-7-16)30-25(22-11-8-19(27)13-24(22)28)15-20(29-30)14-23(26(31)32)18-5-3-4-17(2)12-18/h3-13,15,23H,14H2,1-2H3,(H,31,32)
InChIKeyAQRFHVSDCYBUJE-UHFFFAOYSA-N
XLogP6.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.83
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (CID 10029311) is 3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is Cc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The InChIKey is AQRFHVSDCYBUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN2O2/c1-16-6-9-21(10-7-16)30-25(22-11-8-19(27)13-24(22)28)15-20(29-30)14-23(26(31)32)18-5-3-4-17(2)12-18/h3-13,15,23H,14H2,1-2H3,(H,31,32).
What are the key properties of 3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 509.83 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 10029311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).