About tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 118538453) has the molecular formula C22H31N3O8S
and a molecular weight of 497.57 g/mol. Its IUPAC name is tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
Molecular Properties
| Compound Name | tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate |
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| PubChem CID | 118538453 |
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| Molecular Formula | C22H31N3O8S |
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| Molecular Weight | 497.57 g/mol |
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| Exact Mass | 497.18 |
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| IUPAC Name | tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate |
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| SMILES | CC1=NN(c2ccc(S(C)(=O)=O)cc2)C(=O)C1(C)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C22H31N3O8S/c1-14-22(8,17(26)24(23-14)15-10-12-16(13-11-15)34(9,29)30)25(18(27)31-20(2,3)4)33-19(28)32-21(5,6)7/h10-13H,1-9H3 |
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| InChIKey | HVZIYRYHSZWDSR-UHFFFAOYSA-N |
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| XLogP | 3.68 |
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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 | 34 |
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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 | 497.57 |
| LogP ≤ 5 | 3.68 |
| 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 [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 118538453) is tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CC1=NN(c2ccc(S(C)(=O)=O)cc2)C(=O)C1(C)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is HVZIYRYHSZWDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O8S/c1-14-22(8,17(26)24(23-14)15-10-12-16(13-11-15)34(9,29)30)25(18(27)31-20(2,3)4)33-19(28)32-21(5,6)7/h10-13H,1-9H3.
What are the key properties of tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 497.57 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 118538453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).