2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid

C26H22BrClN2O4 — CID 110077379

About 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid

2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid (PubChem CID 110077379) has the molecular formula C26H22BrClN2O4 and a molecular weight of 541.83 g/mol. Its IUPAC name is 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid
• PubChem CID: 110077379
• Molecular Formula: C26H22BrClN2O4
• Molecular Weight: 541.83 g/mol
• Exact Mass: 540.05
• IUPAC Name: 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid
• SMILES: COc1ccccc1Cn1nc(-c2cc(Br)c(C)cc2OCC(=O)O)cc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C26H22BrClN2O4/c1-16-11-25(34-15-26(31)32)20(12-21(16)27)22-13-23(17-7-9-19(28)10-8-17)30(29-22)14-18-5-3-4-6-24(18)33-2/h3-13H,14-15H2,1-2H3,(H,31,32)
• InChIKey: WVGVDMPABDAHKI-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.83
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid (CID 110077379) is 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid is COc1ccccc1Cn1nc(-c2cc(Br)c(C)cc2OCC(=O)O)cc1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid?

The InChIKey is WVGVDMPABDAHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN2O4/c1-16-11-25(34-15-26(31)32)20(12-21(16)27)22-13-23(17-7-9-19(28)10-8-17)30(29-22)14-18-5-3-4-6-24(18)33-2/h3-13H,14-15H2,1-2H3,(H,31,32).

What are the key properties of 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid?

2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid has a molecular weight of 541.83 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid is sourced from PubChem (CID 110077379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).