About 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid
4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid (PubChem CID 46829613) has the molecular formula C33H26F3N5O5S
and a molecular weight of 661.66 g/mol. Its IUPAC name is 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid |
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| PubChem CID | 46829613 |
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| Molecular Formula | C33H26F3N5O5S |
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| Molecular Weight | 661.66 g/mol |
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| Exact Mass | 661.16 |
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| IUPAC Name | 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid |
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| SMILES | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)CCc3ccccc3/N=N/c3ccc(C(=O)O)cc3)cc2)cc1 |
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| InChI | InChI=1S/C33H26F3N5O5S/c1-21-6-8-23(9-7-21)29-20-30(33(34,35)36)39-41(29)26-15-17-27(18-16-26)47(45,46)40-31(42)19-12-22-4-2-3-5-28(22)38-37-25-13-10-24(11-14-25)32(43)44/h2-11,13-18,20H,12,19H2,1H3,(H,40,42)(H,43,44)/b38-37+ |
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| InChIKey | BLZFKCDINFCCOS-HEFFKOSUSA-N |
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| XLogP | 7.42 |
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| TPSA | 143.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 661.66 |
| LogP ≤ 5 | 7.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid (CID 46829613) is 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)CCc3ccccc3/N=N/c3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid?
The InChIKey is BLZFKCDINFCCOS-HEFFKOSUSA-N. The full InChI is InChI=1S/C33H26F3N5O5S/c1-21-6-8-23(9-7-21)29-20-30(33(34,35)36)39-41(29)26-15-17-27(18-16-26)47(45,46)40-31(42)19-12-22-4-2-3-5-28(22)38-37-25-13-10-24(11-14-25)32(43)44/h2-11,13-18,20H,12,19H2,1H3,(H,40,42)(H,43,44)/b38-37+.
What are the key properties of 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid?
4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid has a molecular weight of 661.66 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 46829613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).