About 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine
1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine (PubChem CID 146220321) has the molecular formula C30H29ClFIN4O2
and a molecular weight of 658.94 g/mol. Its IUPAC name is 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine.
Molecular Properties
| Compound Name | 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine |
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| PubChem CID | 146220321 |
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| Molecular Formula | C30H29ClFIN4O2 |
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| Molecular Weight | 658.94 g/mol |
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| Exact Mass | 658.10 |
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| IUPAC Name | 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine |
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| SMILES | Cc1c(I)c(-c2cc(F)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C |
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| InChI | InChI=1S/C30H29ClFIN4O2/c1-19(2)36-20(3)29(33)28(30(36)21-4-6-23(31)7-5-21)22-16-24(32)18-27(17-22)35-14-12-34(13-15-35)25-8-10-26(11-9-25)37(38)39/h4-11,16-19H,12-15H2,1-3H3 |
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| InChIKey | KZKSBLIOQWHYCD-UHFFFAOYSA-N |
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| XLogP | 8.34 |
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| TPSA | 54.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 658.94 |
| LogP ≤ 5 | 8.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine (CID 146220321) is 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine is Cc1c(I)c(-c2cc(F)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.
What is the InChIKey of 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is KZKSBLIOQWHYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFIN4O2/c1-19(2)36-20(3)29(33)28(30(36)21-4-6-23(31)7-5-21)22-16-24(32)18-27(17-22)35-14-12-34(13-15-35)25-8-10-26(11-9-25)37(38)39/h4-11,16-19H,12-15H2,1-3H3.
What are the key properties of 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 658.94 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-chlorophenyl)-4-iodo-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 146220321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).