About 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164718585) has the molecular formula C25H24BrFN6O3
and a molecular weight of 555.41 g/mol. Its IUPAC name is 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.
Molecular Properties
| Compound Name | 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine |
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| PubChem CID | 164718585 |
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| Molecular Formula | C25H24BrFN6O3 |
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| Molecular Weight | 555.41 g/mol |
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| Exact Mass | 554.11 |
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| IUPAC Name | 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine |
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| SMILES | Cc1cc(Cc2cnn(CC3CC3)c2)n(-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])n1 |
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| InChI | InChI=1S/C25H24BrFN6O3/c1-15-7-21(8-18-11-29-31(14-18)13-17-3-4-17)32(30-15)23-6-5-20(27)10-22(23)16(2)36-24-9-19(26)12-28-25(24)33(34)35/h5-7,9-12,14,16-17H,3-4,8,13H2,1-2H3 |
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| InChIKey | FTWDTCVEYSVSMC-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 100.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.41 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'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 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The IUPAC name of 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164718585) is 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.
What is the SMILES notation for 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The canonical SMILES for 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is Cc1cc(Cc2cnn(CC3CC3)c2)n(-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])n1.
What is the InChIKey of 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The InChIKey is FTWDTCVEYSVSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN6O3/c1-15-7-21(8-18-11-29-31(14-18)13-17-3-4-17)32(30-15)23-6-5-20(27)10-22(23)16(2)36-24-9-19(26)12-28-25(24)33(34)35/h5-7,9-12,14,16-17H,3-4,8,13H2,1-2H3.
What are the key properties of 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 555.41 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164718585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).