About 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one
2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one (PubChem CID 58507110) has the molecular formula C21H12ClF3IN7O2
and a molecular weight of 613.73 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one.
Molecular Properties
| Compound Name | 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one |
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| PubChem CID | 58507110 |
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| Molecular Formula | C21H12ClF3IN7O2 |
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| Molecular Weight | 613.73 g/mol |
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| Exact Mass | 612.97 |
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| IUPAC Name | 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one |
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| SMILES | Cc1cc(I)cc2c(=O)oc(-c3cc(Cn4cc(C(F)(F)F)nn4)nn3-c3ncccc3Cl)nc12 |
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| InChI | InChI=1S/C21H12ClF3IN7O2/c1-10-5-11(26)6-13-17(10)28-19(35-20(13)34)15-7-12(8-32-9-16(29-31-32)21(23,24)25)30-33(15)18-14(22)3-2-4-27-18/h2-7,9H,8H2,1H3 |
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| InChIKey | HULUMDZXSUWMRP-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 104.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 613.73 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one (CID 58507110) is 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one is Cc1cc(I)cc2c(=O)oc(-c3cc(Cn4cc(C(F)(F)F)nn4)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is HULUMDZXSUWMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3IN7O2/c1-10-5-11(26)6-13-17(10)28-19(35-20(13)34)15-7-12(8-32-9-16(29-31-32)21(23,24)25)30-33(15)18-14(22)3-2-4-27-18/h2-7,9H,8H2,1H3.
What are the key properties of 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one?
2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 613.73 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 58507110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).