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

C26H23ClN2O3 — CID 22171039

IUPAC3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3ccc(C)cc3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN2O3/c1-17-3-5-18(6-4-17)24(26(30)31)15-21-16-25(19-7-9-20(27)10-8-19)29(28-21)22-11-13-23(32-2)14-12-22/h3-14,16,24H,15H2,1-2H3,(H,30,31)
InChIKeyMWFLQMSIJBEXEN-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.92
Rot. Bonds7

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

3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid (PubChem CID 22171039) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid
PubChem CID22171039
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3ccc(C)cc3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN2O3/c1-17-3-5-18(6-4-17)24(26(30)31)15-21-16-25(19-7-9-20(27)10-8-19)29(28-21)22-11-13-23(32-2)14-12-22/h3-14,16,24H,15H2,1-2H3,(H,30,31)
InChIKeyMWFLQMSIJBEXEN-UHFFFAOYSA-N
XLogP5.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(3-methoxyphenyl)propanoic acid
CID 22171089

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid (CID 22171039) is 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid is COc1ccc(-n2nc(CC(C(=O)O)c3ccc(C)cc3)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid?
The InChIKey is MWFLQMSIJBEXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-17-3-5-18(6-4-17)24(26(30)31)15-21-16-25(19-7-9-20(27)10-8-19)29(28-21)22-11-13-23(32-2)14-12-22/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-methylphenyl)propanoic acid?
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid has a molecular weight of 446.93 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 22171039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).