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

C27H26N2O4 — CID 10366068

IUPAC2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
SMILESCOc1ccc(C(Cc2cc(-c3ccc(C)cc3)n(-c3ccc(OC)cc3)n2)C(=O)O)cc1
InChIInChI=1S/C27H26N2O4/c1-18-4-6-20(7-5-18)26-17-21(28-29(26)22-10-14-24(33-3)15-11-22)16-25(27(30)31)19-8-12-23(32-2)13-9-19/h4-15,17,25H,16H2,1-3H3,(H,30,31)
InChIKeyLLSVTIBNUFEMSS-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.28
Rot. Bonds8

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

2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid (PubChem CID 10366068) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
PubChem CID10366068
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
SMILESCOc1ccc(C(Cc2cc(-c3ccc(C)cc3)n(-c3ccc(OC)cc3)n2)C(=O)O)cc1
InChIInChI=1S/C27H26N2O4/c1-18-4-6-20(7-5-18)26-17-21(28-29(26)22-10-14-24(33-3)15-11-22)16-25(27(30)31)19-8-12-23(32-2)13-9-19/h4-15,17,25H,16H2,1-3H3,(H,30,31)
InChIKeyLLSVTIBNUFEMSS-UHFFFAOYSA-N
XLogP5.28
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid (CID 10366068) is 2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid is COc1ccc(C(Cc2cc(-c3ccc(C)cc3)n(-c3ccc(OC)cc3)n2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is LLSVTIBNUFEMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-18-4-6-20(7-5-18)26-17-21(28-29(26)22-10-14-24(33-3)15-11-22)16-25(27(30)31)19-8-12-23(32-2)13-9-19/h4-15,17,25H,16H2,1-3H3,(H,30,31).
What are the key properties of 2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 10366068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).