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

C24H17BrClFN2O3 — CID 155988289

IUPAC2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)cc3)n2)cc1Br
InChIInChI=1S/C24H17BrClFN2O3/c1-14-10-23(32-13-24(30)31)19(11-20(14)25)21-12-22(15-2-6-17(27)7-3-15)29(28-21)18-8-4-16(26)5-9-18/h2-12H,13H2,1H3,(H,30,31)
InChIKeyJLWRMGNIRAOMEU-UHFFFAOYSA-N
MW515.77 g/mol
LogP6.53
Rot. Bonds6

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

2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid (PubChem CID 155988289) has the molecular formula C24H17BrClFN2O3 and a molecular weight of 515.77 g/mol. Its IUPAC name is 2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid
PubChem CID155988289
Molecular FormulaC24H17BrClFN2O3
Molecular Weight515.77 g/mol
Exact Mass514.01
IUPAC Name2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)cc3)n2)cc1Br
InChIInChI=1S/C24H17BrClFN2O3/c1-14-10-23(32-13-24(30)31)19(11-20(14)25)21-12-22(15-2-6-17(27)7-3-15)29(28-21)18-8-4-16(26)5-9-18/h2-12H,13H2,1H3,(H,30,31)
InChIKeyJLWRMGNIRAOMEU-UHFFFAOYSA-N
XLogP6.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.77
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid (CID 155988289) is 2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)cc3)n2)cc1Br.
What is the InChIKey of 2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid?
The InChIKey is JLWRMGNIRAOMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClFN2O3/c1-14-10-23(32-13-24(30)31)19(11-20(14)25)21-12-22(15-2-6-17(27)7-3-15)29(28-21)18-8-4-16(26)5-9-18/h2-12H,13H2,1H3,(H,30,31).
What are the key properties of 2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid?
2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid has a molecular weight of 515.77 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid is sourced from PubChem (CID 155988289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).