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

C27H26N2O3 — CID 22171037

IUPAC3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O3/c1-18-7-9-20(10-8-18)26-17-22(28-29(26)23-11-13-24(32-3)14-12-23)16-25(27(30)31)21-6-4-5-19(2)15-21/h4-15,17,25H,16H2,1-3H3,(H,30,31)
InChIKeyJBIFXUXIOBJITA-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.58
Rot. Bonds7

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

3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 22171037) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
PubChem CID22171037
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O3/c1-18-7-9-20(10-8-18)26-17-22(28-29(26)23-11-13-24(32-3)14-12-23)16-25(27(30)31)21-6-4-5-19(2)15-21/h4-15,17,25H,16H2,1-3H3,(H,30,31)
InChIKeyJBIFXUXIOBJITA-UHFFFAOYSA-N
XLogP5.58
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (CID 22171037) is 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is COc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The InChIKey is JBIFXUXIOBJITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-18-7-9-20(10-8-18)26-17-22(28-29(26)23-11-13-24(32-3)14-12-23)16-25(27(30)31)21-6-4-5-19(2)15-21/h4-15,17,25H,16H2,1-3H3,(H,30,31).
What are the key properties of 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 426.52 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 22171037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).