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

C26H23ClN2O4 — CID 22171089

IUPAC3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3cccc(OC)c3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN2O4/c1-32-22-12-10-21(11-13-22)29-25(17-6-8-19(27)9-7-17)16-20(28-29)15-24(26(30)31)18-4-3-5-23(14-18)33-2/h3-14,16,24H,15H2,1-2H3,(H,30,31)
InChIKeyALEDWVBEFDTUDP-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.62
Rot. Bonds8

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

3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid (PubChem CID 22171089) 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-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
PubChem CID22171089
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3cccc(OC)c3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN2O4/c1-32-22-12-10-21(11-13-22)29-25(17-6-8-19(27)9-7-17)16-20(28-29)15-24(26(30)31)18-4-3-5-23(14-18)33-2/h3-14,16,24H,15H2,1-2H3,(H,30,31)
InChIKeyALEDWVBEFDTUDP-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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid (CID 22171089) is 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid is COc1ccc(-n2nc(CC(C(=O)O)c3cccc(OC)c3)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid?
The InChIKey is ALEDWVBEFDTUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-32-22-12-10-21(11-13-22)29-25(17-6-8-19(27)9-7-17)16-20(28-29)15-24(26(30)31)18-4-3-5-23(14-18)33-2/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-(3-methoxyphenyl)propanoic acid?
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-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-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 22171089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).