3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid

C26H23ClN2O4 — CID 15002730

IUPAC3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)n2)C(=O)O)cc1
InChIInChI=1S/C26H23ClN2O4/c1-32-22-11-5-17(6-12-22)24(26(30)31)15-20-16-25(18-3-7-19(27)8-4-18)29(28-20)21-9-13-23(33-2)14-10-21/h3-14,16,24H,15H2,1-2H3,(H,30,31)
InChIKeyVJWUMCCXGOSOHG-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.62
Rot. Bonds8

About 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid

3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid (PubChem CID 15002730) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid
PubChem CID15002730
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)n2)C(=O)O)cc1
InChIInChI=1S/C26H23ClN2O4/c1-32-22-11-5-17(6-12-22)24(26(30)31)15-20-16-25(18-3-7-19(27)8-4-18)29(28-20)21-9-13-23(33-2)14-10-21/h3-14,16,24H,15H2,1-2H3,(H,30,31)
InChIKeyVJWUMCCXGOSOHG-UHFFFAOYSA-N
XLogP5.62
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tepoxalin
CID 59757
TC Lpa5 4
CID 66552906
Jnj-17156516
CID 11488979
3-[1-(4-Methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid
CID 10320262
2-(3-Chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10343558
2-(4-Methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10366068
2-(3-Methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10388627
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-[1-(4-Methoxy-phenyl)-5-p-tolyl-1h-pyrazol-3-yl]-2-m-tolyl-propionic acid
CID 22171037
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid
CID 22171039

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid (CID 15002730) is 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid is COc1ccc(C(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)n2)C(=O)O)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid?
The InChIKey is VJWUMCCXGOSOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-32-22-11-5-17(6-12-22)24(26(30)31)15-20-16-25(18-3-7-19(27)8-4-18)29(28-20)21-9-13-23(33-2)14-10-21/h3-14,16,24H,15H2,1-2H3,(H,30,31).
What are the key properties of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid?
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid has a molecular weight of 462.93 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 15002730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).