[[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate

C28H34N4O8S — CID 118537919

About [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate

[[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate (PubChem CID 118537919) has the molecular formula C28H34N4O8S and a molecular weight of 586.67 g/mol. Its IUPAC name is [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate.

Molecular Properties

• Compound Name: [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
• PubChem CID: 118537919
• Molecular Formula: C28H34N4O8S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.21
• IUPAC Name: [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
• SMILES: CON=C(C)C1(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(c2ccccc2)N=C1S(=O)c1ccccc1
• InChI: InChI=1S/C28H34N4O8S/c1-19(30-37-8)28(32(24(34)38-26(2,3)4)40-25(35)39-27(5,6)7)22(41(36)21-17-13-10-14-18-21)29-31(23(28)33)20-15-11-9-12-16-20/h9-18H,1-8H3
• InChIKey: UAKDZTNHYZANQY-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 136.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?

The IUPAC name of [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate (CID 118537919) is [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate.

What is the SMILES notation for [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?

The canonical SMILES for [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate is CON=C(C)C1(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(c2ccccc2)N=C1S(=O)c1ccccc1.

What is the InChIKey of [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?

The InChIKey is UAKDZTNHYZANQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O8S/c1-19(30-37-8)28(32(24(34)38-26(2,3)4)40-25(35)39-27(5,6)7)22(41(36)21-17-13-10-14-18-21)29-31(23(28)33)20-15-11-9-12-16-20/h9-18H,1-8H3.

What are the key properties of [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?

[[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate has a molecular weight of 586.67 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate is sourced from PubChem (CID 118537919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).