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

C25H21ClN2O3 — CID 71567246

IUPAC4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C25H21ClN2O3/c26-19-14-12-18(13-15-19)23-17-22(27-28(23)20-7-2-1-3-8-20)21-9-4-5-10-24(21)31-16-6-11-25(29)30/h1-5,7-10,12-15,17H,6,11,16H2,(H,29,30)
InChIKeyCPUUEDVSQQUHJT-UHFFFAOYSA-N
MW432.91 g/mol
LogP6.10
Rot. Bonds8

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

4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid (PubChem CID 71567246) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
PubChem CID71567246
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C25H21ClN2O3/c26-19-14-12-18(13-15-19)23-17-22(27-28(23)20-7-2-1-3-8-20)21-9-4-5-10-24(21)31-16-6-11-25(29)30/h1-5,7-10,12-15,17H,6,11,16H2,(H,29,30)
InChIKeyCPUUEDVSQQUHJT-UHFFFAOYSA-N
XLogP6.10
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 56.10
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-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid (CID 71567246) is 4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The InChIKey is CPUUEDVSQQUHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c26-19-14-12-18(13-15-19)23-17-22(27-28(23)20-7-2-1-3-8-20)21-9-4-5-10-24(21)31-16-6-11-25(29)30/h1-5,7-10,12-15,17H,6,11,16H2,(H,29,30).
What are the key properties of 4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid has a molecular weight of 432.91 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 71567246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).