tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C24H35N3O7S — CID 118538220

About tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 118538220) has the molecular formula C24H35N3O7S and a molecular weight of 509.63 g/mol. Its IUPAC name is tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

• Compound Name: tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• PubChem CID: 118538220
• Molecular Formula: C24H35N3O7S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.22
• IUPAC Name: tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• SMILES: CC(C)N1N=C(c2ccc(S(C)=O)cc2)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C24H35N3O7S/c1-15(2)26-19(28)24(9,18(25-26)16-11-13-17(14-12-16)35(10)31)27(20(29)32-22(3,4)5)34-21(30)33-23(6,7)8/h11-15H,1-10H3
• InChIKey: MVPZJWXNUGGGNI-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 114.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The IUPAC name of tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 118538220) is tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

What is the SMILES notation for tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The canonical SMILES for tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CC(C)N1N=C(c2ccc(S(C)=O)cc2)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O.

What is the InChIKey of tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The InChIKey is MVPZJWXNUGGGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O7S/c1-15(2)26-19(28)24(9,18(25-26)16-11-13-17(14-12-16)35(10)31)27(20(29)32-22(3,4)5)34-21(30)33-23(6,7)8/h11-15H,1-10H3.

What are the key properties of tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 509.63 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 118538220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).