About tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 118537938) has the molecular formula C22H30FN3O8S
and a molecular weight of 515.56 g/mol. Its IUPAC name is tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
Molecular Properties
| Compound Name | tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate |
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| PubChem CID | 118537938 |
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| Molecular Formula | C22H30FN3O8S |
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| Molecular Weight | 515.56 g/mol |
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| Exact Mass | 515.17 |
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| IUPAC Name | tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate |
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| SMILES | CN1N=C(c2ccc(S(C)(=O)=O)c(F)c2)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O |
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| InChI | InChI=1S/C22H30FN3O8S/c1-20(2,3)32-18(28)26(34-19(29)33-21(4,5)6)22(7)16(24-25(8)17(22)27)13-10-11-15(14(23)12-13)35(9,30)31/h10-12H,1-9H3 |
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| InChIKey | OMWXYJNNFACMCL-UHFFFAOYSA-N |
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| XLogP | 3.27 |
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| TPSA | 131.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 3 |
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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 | 515.56 |
| LogP ≤ 5 | 3.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 118537938) is tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CN1N=C(c2ccc(S(C)(=O)=O)c(F)c2)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is OMWXYJNNFACMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O8S/c1-20(2,3)32-18(28)26(34-19(29)33-21(4,5)6)22(7)16(24-25(8)17(22)27)13-10-11-15(14(23)12-13)35(9,30)31/h10-12H,1-9H3.
What are the key properties of tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 515.56 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[3-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 118537938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).