4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid

C28H26ClFN2O3 — CID 137455875

IUPAC4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid
SMILESCC(C)c1ccc(-n2nc(-c3cc(F)ccc3OCCCC(=O)O)cc2-c2ccccc2Cl)cc1
InChIInChI=1S/C28H26ClFN2O3/c1-18(2)19-9-12-21(13-10-19)32-26(22-6-3-4-7-24(22)29)17-25(31-32)23-16-20(30)11-14-27(23)35-15-5-8-28(33)34/h3-4,6-7,9-14,16-18H,5,8,15H2,1-2H3,(H,33,34)
InChIKeyXYNGYSZOLMCUGA-UHFFFAOYSA-N
MW492.98 g/mol
LogP7.37
Rot. Bonds9

About 4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid

4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid (PubChem CID 137455875) has the molecular formula C28H26ClFN2O3 and a molecular weight of 492.98 g/mol. Its IUPAC name is 4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid
PubChem CID137455875
Molecular FormulaC28H26ClFN2O3
Molecular Weight492.98 g/mol
Exact Mass492.16
IUPAC Name4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid
SMILESCC(C)c1ccc(-n2nc(-c3cc(F)ccc3OCCCC(=O)O)cc2-c2ccccc2Cl)cc1
InChIInChI=1S/C28H26ClFN2O3/c1-18(2)19-9-12-21(13-10-19)32-26(22-6-3-4-7-24(22)29)17-25(31-32)23-16-20(30)11-14-27(23)35-15-5-8-28(33)34/h3-4,6-7,9-14,16-18H,5,8,15H2,1-2H3,(H,33,34)
InChIKeyXYNGYSZOLMCUGA-UHFFFAOYSA-N
XLogP7.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid (CID 137455875) is 4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid is CC(C)c1ccc(-n2nc(-c3cc(F)ccc3OCCCC(=O)O)cc2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid?
The InChIKey is XYNGYSZOLMCUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN2O3/c1-18(2)19-9-12-21(13-10-19)32-26(22-6-3-4-7-24(22)29)17-25(31-32)23-16-20(30)11-14-27(23)35-15-5-8-28(33)34/h3-4,6-7,9-14,16-18H,5,8,15H2,1-2H3,(H,33,34).
What are the key properties of 4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid?
4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid has a molecular weight of 492.98 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-4-fluorophenoxy]butanoic acid is sourced from PubChem (CID 137455875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).