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

C26H23ClN2O3 — CID 10433726

IUPAC2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3ccc(Cl)cc3)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23ClN2O3/c1-17-3-5-19(6-4-17)25-16-21(28-29(25)22-11-13-23(32-2)14-12-22)15-24(26(30)31)18-7-9-20(27)10-8-18/h3-14,16,24H,15H2,1-2H3,(H,30,31)
InChIKeyPDPZAOPHCYXURU-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.92
Rot. Bonds7

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

2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid (PubChem CID 10433726) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
PubChem CID10433726
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3ccc(Cl)cc3)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23ClN2O3/c1-17-3-5-19(6-4-17)25-16-21(28-29(25)22-11-13-23(32-2)14-12-22)15-24(26(30)31)18-7-9-20(27)10-8-18/h3-14,16,24H,15H2,1-2H3,(H,30,31)
InChIKeyPDPZAOPHCYXURU-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid (CID 10433726) is 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid is COc1ccc(-n2nc(CC(C(=O)O)c3ccc(Cl)cc3)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is PDPZAOPHCYXURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-17-3-5-19(6-4-17)25-16-21(28-29(25)22-11-13-23(32-2)14-12-22)15-24(26(30)31)18-7-9-20(27)10-8-18/h3-14,16,24H,15H2,1-2H3,(H,30,31).
What are the key properties of 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]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 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 10433726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).