tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

C32H49N5O6Si — CID 131726479

About tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 131726479) has the molecular formula C32H49N5O6Si and a molecular weight of 627.86 g/mol. Its IUPAC name is tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
• PubChem CID: 131726479
• Molecular Formula: C32H49N5O6Si
• Molecular Weight: 627.86 g/mol
• Exact Mass: 627.35
• IUPAC Name: tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
• SMILES: Cc1cc(N(C(=O)OC(C)(C)C)c2nn(C(C)C)c(=O)c3cc(C(C)(C)O[SiH2]C(C)(C)C)ccc23)nn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H49N5O6Si/c1-19(2)36-26(38)23-18-21(32(13,14)43-44-31(10,11)12)15-16-22(23)25(34-36)35(27(39)41-29(4,5)6)24-17-20(3)37(33-24)28(40)42-30(7,8)9/h15-19H,44H2,1-14H3
• InChIKey: NDORDXGESJIXBJ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 117.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.86
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (CID 131726479) is tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is Cc1cc(N(C(=O)OC(C)(C)C)c2nn(C(C)C)c(=O)c3cc(C(C)(C)O[SiH2]C(C)(C)C)ccc23)nn1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?

The InChIKey is NDORDXGESJIXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O6Si/c1-19(2)36-26(38)23-18-21(32(13,14)43-44-31(10,11)12)15-16-22(23)25(34-36)35(27(39)41-29(4,5)6)24-17-20(3)37(33-24)28(40)42-30(7,8)9/h15-19H,44H2,1-14H3.

What are the key properties of tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?

tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 627.86 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 131726479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).