About N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide
N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide (PubChem CID 21052372) has the molecular formula C31H37Cl2N7O2
and a molecular weight of 610.59 g/mol. Its IUPAC name is N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide.
Molecular Properties
| Compound Name | N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide |
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| PubChem CID | 21052372 |
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| Molecular Formula | C31H37Cl2N7O2 |
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| Molecular Weight | 610.59 g/mol |
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| Exact Mass | 609.24 |
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| IUPAC Name | N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide |
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| SMILES | CCCCC(CC)C(=O)Nc1cc(Cl)c(-n2nc(C(C)(C)C)c(C#N)c2/N=N/c2ccc(C)cc2NC(C)=O)c(Cl)c1 |
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| InChI | InChI=1S/C31H37Cl2N7O2/c1-8-10-11-20(9-2)30(42)36-21-15-23(32)27(24(33)16-21)40-29(22(17-34)28(39-40)31(5,6)7)38-37-25-13-12-18(3)14-26(25)35-19(4)41/h12-16,20H,8-11H2,1-7H3,(H,35,41)(H,36,42)/b38-37+ |
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| InChIKey | RYOSKJVJBHKSJG-HEFFKOSUSA-N |
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| XLogP | 9.19 |
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| TPSA | 124.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.59 |
| LogP ≤ 5 | 9.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide?
The IUPAC name of N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide (CID 21052372) is N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide.
What is the SMILES notation for N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide?
The canonical SMILES for N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide is CCCCC(CC)C(=O)Nc1cc(Cl)c(-n2nc(C(C)(C)C)c(C#N)c2/N=N/c2ccc(C)cc2NC(C)=O)c(Cl)c1.
What is the InChIKey of N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide?
The InChIKey is RYOSKJVJBHKSJG-HEFFKOSUSA-N. The full InChI is InChI=1S/C31H37Cl2N7O2/c1-8-10-11-20(9-2)30(42)36-21-15-23(32)27(24(33)16-21)40-29(22(17-34)28(39-40)31(5,6)7)38-37-25-13-12-18(3)14-26(25)35-19(4)41/h12-16,20H,8-11H2,1-7H3,(H,35,41)(H,36,42)/b38-37+.
What are the key properties of N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide?
N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide has a molecular weight of 610.59 g/mol, XLogP of 9.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide is sourced from PubChem (CID 21052372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).