About 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 135983810) has the molecular formula C20H20N8O4
and a molecular weight of 436.43 g/mol. Its IUPAC name is 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.
Molecular Properties
| Compound Name | 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid |
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| PubChem CID | 135983810 |
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| Molecular Formula | C20H20N8O4 |
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| Molecular Weight | 436.43 g/mol |
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| Exact Mass | 436.16 |
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| IUPAC Name | 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid |
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| SMILES | [C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C(C)(C)C)nn(C)c1N |
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| InChI | InChI=1S/C20H20N8O4/c1-20(2,3)15-14(16(21)27(5)26-15)24-25-17-13(22-4)9-23-28(17)12-7-10(18(29)30)6-11(8-12)19(31)32/h6-9H,21H2,1-3,5H3,(H,29,30)(H,31,32)/b25-24+ |
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| InChIKey | KFSCBYRZIXUBFR-OCOZRVBESA-N |
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| XLogP | 3.85 |
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| TPSA | 165.34 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 436.43 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 135983810) is 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is [C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C(C)(C)C)nn(C)c1N.
What is the InChIKey of 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is KFSCBYRZIXUBFR-OCOZRVBESA-N. The full InChI is InChI=1S/C20H20N8O4/c1-20(2,3)15-14(16(21)27(5)26-15)24-25-17-13(22-4)9-23-28(17)12-7-10(18(29)30)6-11(8-12)19(31)32/h6-9H,21H2,1-3,5H3,(H,29,30)(H,31,32)/b25-24+.
What are the key properties of 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 436.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135983810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).