About 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid
2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid (PubChem CID 146340006) has the molecular formula C25H26N6O4
and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid |
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| PubChem CID | 146340006 |
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| Molecular Formula | C25H26N6O4 |
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| Molecular Weight | 474.52 g/mol |
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| Exact Mass | 474.20 |
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| IUPAC Name | 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid |
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| SMILES | CC(c1ccc(CCCOCC(=O)O)nc1)n1cc(-c2cc(-c3ccccc3O)nnc2N)cn1 |
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| InChI | InChI=1S/C25H26N6O4/c1-16(17-8-9-19(27-12-17)5-4-10-35-15-24(33)34)31-14-18(13-28-31)21-11-22(29-30-25(21)26)20-6-2-3-7-23(20)32/h2-3,6-9,11-14,16,32H,4-5,10,15H2,1H3,(H2,26,30)(H,33,34) |
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| InChIKey | LRXDYUOUCBHIHZ-UHFFFAOYSA-N |
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| XLogP | 3.33 |
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| TPSA | 149.27 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 474.52 |
| LogP ≤ 5 | 3.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid?
The IUPAC name of 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid (CID 146340006) is 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid.
What is the SMILES notation for 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid?
The canonical SMILES for 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid is CC(c1ccc(CCCOCC(=O)O)nc1)n1cc(-c2cc(-c3ccccc3O)nnc2N)cn1.
What is the InChIKey of 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid?
The InChIKey is LRXDYUOUCBHIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-16(17-8-9-19(27-12-17)5-4-10-35-15-24(33)34)31-14-18(13-28-31)21-11-22(29-30-25(21)26)20-6-2-3-7-23(20)32/h2-3,6-9,11-14,16,32H,4-5,10,15H2,1H3,(H2,26,30)(H,33,34).
What are the key properties of 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid?
2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid has a molecular weight of 474.52 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid is sourced from PubChem (CID 146340006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).