tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane

C19H29FN4O5Si — CID 171084788

About tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane

tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (PubChem CID 171084788) has the molecular formula C19H29FN4O5Si and a molecular weight of 443.57 g/mol. Its IUPAC name is tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
• PubChem CID: 171084788
• Molecular Formula: C19H29FN4O5Si
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.21
• IUPAC Name: tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
• SMILES: [2H]C([2H])([2H])Oc1ncc(F)cc1-n1nc(OCCCO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1C
• InChI: InChI=1S/C19H29FN4O5Si/c1-13-16(24(25)26)18(28-9-8-10-29-30(6,7)19(2,3)4)22-23(13)15-11-14(20)12-21-17(15)27-5/h11-12H,8-10H2,1-7H3/i5D3
• InChIKey: ZADREPJVHHCQHF-VPYROQPTSA-N
• XLogP: 4.42
• TPSA: 101.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (CID 171084788) is tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is [2H]C([2H])([2H])Oc1ncc(F)cc1-n1nc(OCCCO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1C.

What is the InChIKey of tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?

The InChIKey is ZADREPJVHHCQHF-VPYROQPTSA-N. The full InChI is InChI=1S/C19H29FN4O5Si/c1-13-16(24(25)26)18(28-9-8-10-29-30(6,7)19(2,3)4)22-23(13)15-11-14(20)12-21-17(15)27-5/h11-12H,8-10H2,1-7H3/i5D3.

What are the key properties of tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?

tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane has a molecular weight of 443.57 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is sourced from PubChem (CID 171084788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).