4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid

C25H20ClFN2O3 — CID 131974557

IUPAC4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(F)cc1-c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H20ClFN2O3/c26-21-10-5-4-9-19(21)23-16-22(28-29(23)18-7-2-1-3-8-18)20-15-17(27)12-13-24(20)32-14-6-11-25(30)31/h1-5,7-10,12-13,15-16H,6,11,14H2,(H,30,31)
InChIKeyKKGSJSNHHZYDNB-UHFFFAOYSA-N
MW450.90 g/mol
LogP6.24
Rot. Bonds8

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

4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid (PubChem CID 131974557) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is 4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid
PubChem CID131974557
Molecular FormulaC25H20ClFN2O3
Molecular Weight450.90 g/mol
Exact Mass450.11
IUPAC Name4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(F)cc1-c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H20ClFN2O3/c26-21-10-5-4-9-19(21)23-16-22(28-29(23)18-7-2-1-3-8-18)20-15-17(27)12-13-24(20)32-14-6-11-25(30)31/h1-5,7-10,12-13,15-16H,6,11,14H2,(H,30,31)
InChIKeyKKGSJSNHHZYDNB-UHFFFAOYSA-N
XLogP6.24
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 56.24
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-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid (CID 131974557) is 4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid is O=C(O)CCCOc1ccc(F)cc1-c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid?
The InChIKey is KKGSJSNHHZYDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c26-21-10-5-4-9-19(21)23-16-22(28-29(23)18-7-2-1-3-8-18)20-15-17(27)12-13-24(20)32-14-6-11-25(30)31/h1-5,7-10,12-13,15-16H,6,11,14H2,(H,30,31).
What are the key properties of 4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid?
4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid has a molecular weight of 450.90 g/mol, XLogP of 6.24, 8 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-phenylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid is sourced from PubChem (CID 131974557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).