About 2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid
2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid (PubChem CID 135425264) has the molecular formula C33H30N4O4
and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | 2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid |
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| PubChem CID | 135425264 |
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| Molecular Formula | C33H30N4O4 |
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| Molecular Weight | 546.63 g/mol |
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| Exact Mass | 546.23 |
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| IUPAC Name | 2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid |
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| SMILES | Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(Cc5ccccc5)C(=O)O)c4)c3O)c2=O)cc1C |
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| InChI | InChI=1S/C33H30N4O4/c1-20-15-16-26(17-21(20)2)37-32(39)30(22(3)36-37)35-34-29-14-8-13-27(31(29)38)24-11-7-12-25(19-24)28(33(40)41)18-23-9-5-4-6-10-23/h4-17,19,28,36,38H,18H2,1-3H3,(H,40,41)/b35-34+ |
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| InChIKey | SFAZSDSGPOVOLS-XAHDOWKMSA-N |
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| XLogP | 7.29 |
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| TPSA | 120.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.63 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid (CID 135425264) is 2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid is Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(Cc5ccccc5)C(=O)O)c4)c3O)c2=O)cc1C.
What is the InChIKey of 2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid?
The InChIKey is SFAZSDSGPOVOLS-XAHDOWKMSA-N. The full InChI is InChI=1S/C33H30N4O4/c1-20-15-16-26(17-21(20)2)37-32(39)30(22(3)36-37)35-34-29-14-8-13-27(31(29)38)24-11-7-12-25(19-24)28(33(40)41)18-23-9-5-4-6-10-23/h4-17,19,28,36,38H,18H2,1-3H3,(H,40,41)/b35-34+.
What are the key properties of 2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid?
2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid has a molecular weight of 546.63 g/mol, XLogP of 7.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 135425264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).