About [5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 4145084) has the molecular formula C14H11BrF3N5O5
and a molecular weight of 466.17 g/mol. Its IUPAC name is [5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
Molecular Properties
| Compound Name | [5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone |
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| PubChem CID | 4145084 |
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| Molecular Formula | C14H11BrF3N5O5 |
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| Molecular Weight | 466.17 g/mol |
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| Exact Mass | 464.99 |
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| IUPAC Name | [5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone |
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| SMILES | CC1=NN(C(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)C(O)(C(F)(F)F)C1 |
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| InChI | InChI=1S/C14H11BrF3N5O5/c1-7-4-13(25,14(16,17)18)22(19-7)12(24)10-3-2-8(28-10)5-21-6-9(15)11(20-21)23(26)27/h2-3,6,25H,4-5H2,1H3 |
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| InChIKey | XGABNDVDMQXJKB-UHFFFAOYSA-N |
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| XLogP | 2.67 |
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| TPSA | 127.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 28 |
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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 | 466.17 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 1 |
| 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-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 4145084) is [5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is XGABNDVDMQXJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N5O5/c1-7-4-13(25,14(16,17)18)22(19-7)12(24)10-3-2-8(28-10)5-21-6-9(15)11(20-21)23(26)27/h2-3,6,25H,4-5H2,1H3.
What are the key properties of [5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 466.17 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4145084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).