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

C25H21ClN2O3 — CID 71567509

IUPAC4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H21ClN2O3/c26-19-10-6-11-20(16-19)28-23(18-8-2-1-3-9-18)17-22(27-28)21-12-4-5-13-24(21)31-15-7-14-25(29)30/h1-6,8-13,16-17H,7,14-15H2,(H,29,30)
InChIKeySHAOOMDOURTRSR-UHFFFAOYSA-N
MW432.91 g/mol
LogP6.10
Rot. Bonds8

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

4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid (PubChem CID 71567509) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
PubChem CID71567509
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H21ClN2O3/c26-19-10-6-11-20(16-19)28-23(18-8-2-1-3-9-18)17-22(27-28)21-12-4-5-13-24(21)31-15-7-14-25(29)30/h1-6,8-13,16-17H,7,14-15H2,(H,29,30)
InChIKeySHAOOMDOURTRSR-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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Related Compounds

4-[2-[1-(4-Bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid
CID 71567380
2-(3-Chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10343558
2-(4-Chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10433726
2-(4-Chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 11754311
2-(3-Chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 22171012
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid
CID 22171039
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 22171092
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-phenylpropanoic acid
CID 44444767
2-(2''-(1-(4-chlorophenyl)-5-phenyl-1H-pyrazol-3-yl)biphenyl-3-yloxy)acetic acid
CID 49872405
4-[2-[1-(4-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567381
4-[2-[5-Phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid
CID 71567505
FABP3 inhibitor MF1
CID 131974620

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid (CID 71567509) is 4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The InChIKey is SHAOOMDOURTRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c26-19-10-6-11-20(16-19)28-23(18-8-2-1-3-9-18)17-22(27-28)21-12-4-5-13-24(21)31-15-7-14-25(29)30/h1-6,8-13,16-17H,7,14-15H2,(H,29,30).
What are the key properties of 4-[2-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid?
4-[2-[1-(3-chlorophenyl)-5-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-[1-(3-chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 71567509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).