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

C25H20Cl2N2O3 — CID 22171012

IUPAC2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20Cl2N2O3/c1-32-22-11-9-21(10-12-22)29-24(16-5-7-18(26)8-6-16)15-20(28-29)14-23(25(30)31)17-3-2-4-19(27)13-17/h2-13,15,23H,14H2,1H3,(H,30,31)
InChIKeyIFTDKNFNBSSZJY-UHFFFAOYSA-N
MW467.35 g/mol
LogP6.27
Rot. Bonds7

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

2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid (PubChem CID 22171012) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
PubChem CID22171012
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20Cl2N2O3/c1-32-22-11-9-21(10-12-22)29-24(16-5-7-18(26)8-6-16)15-20(28-29)14-23(25(30)31)17-3-2-4-19(27)13-17/h2-13,15,23H,14H2,1H3,(H,30,31)
InChIKeyIFTDKNFNBSSZJY-UHFFFAOYSA-N
XLogP6.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid (CID 22171012) is 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid is COc1ccc(-n2nc(CC(C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is IFTDKNFNBSSZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-32-22-11-9-21(10-12-22)29-24(16-5-7-18(26)8-6-16)15-20(28-29)14-23(25(30)31)17-3-2-4-19(27)13-17/h2-13,15,23H,14H2,1H3,(H,30,31).
What are the key properties of 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid?
2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 467.35 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 22171012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).