2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid

C27H26N4O5 — CID 135508133

IUPAC2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4ccc(OC(C)C(=O)O)cc4)c3O)c2=O)cc1C
InChIInChI=1S/C27H26N4O5/c1-15-8-11-20(14-16(15)2)31-26(33)24(17(3)30-31)29-28-23-7-5-6-22(25(23)32)19-9-12-21(13-10-19)36-18(4)27(34)35/h5-14,18,30,32H,1-4H3,(H,34,35)/b29-28+
InChIKeyWAFUMXDXUDAKPE-ZQHSETAFSA-N
MW486.53 g/mol
LogP5.73
Rot. Bonds7

About 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid

2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid (PubChem CID 135508133) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid
PubChem CID135508133
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4ccc(OC(C)C(=O)O)cc4)c3O)c2=O)cc1C
InChIInChI=1S/C27H26N4O5/c1-15-8-11-20(14-16(15)2)31-26(33)24(17(3)30-31)29-28-23-7-5-6-22(25(23)32)19-9-12-21(13-10-19)36-18(4)27(34)35/h5-14,18,30,32H,1-4H3,(H,34,35)/b29-28+
InChIKeyWAFUMXDXUDAKPE-ZQHSETAFSA-N
XLogP5.73
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid (CID 135508133) is 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid is Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4ccc(OC(C)C(=O)O)cc4)c3O)c2=O)cc1C.
What is the InChIKey of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid?
The InChIKey is WAFUMXDXUDAKPE-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-15-8-11-20(14-16(15)2)31-26(33)24(17(3)30-31)29-28-23-7-5-6-22(25(23)32)19-9-12-21(13-10-19)36-18(4)27(34)35/h5-14,18,30,32H,1-4H3,(H,34,35)/b29-28+.
What are the key properties of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid?
2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid has a molecular weight of 486.53 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid is sourced from PubChem (CID 135508133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).