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

C19H29FN4O4Si — CID 171084796

IUPACtert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCc1ncc(F)cc1-n1nc(OCCCO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C19H29FN4O4Si/c1-13-16(11-15(20)12-21-13)23-14(2)17(24(25)26)18(22-23)27-9-8-10-28-29(6,7)19(3,4)5/h11-12H,8-10H2,1-7H3
InChIKeyIWYWKJCCNQXEER-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.72
Rot. Bonds8

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

tert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (PubChem CID 171084796) has the molecular formula C19H29FN4O4Si and a molecular weight of 424.55 g/mol. Its IUPAC name is tert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
PubChem CID171084796
Molecular FormulaC19H29FN4O4Si
Molecular Weight424.55 g/mol
Exact Mass424.19
IUPAC Nametert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCc1ncc(F)cc1-n1nc(OCCCO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C19H29FN4O4Si/c1-13-16(11-15(20)12-21-13)23-14(2)17(24(25)26)18(22-23)27-9-8-10-28-29(6,7)19(3,4)5/h11-12H,8-10H2,1-7H3
InChIKeyIWYWKJCCNQXEER-UHFFFAOYSA-N
XLogP4.72
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (CID 171084796) is tert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is Cc1ncc(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-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The InChIKey is IWYWKJCCNQXEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O4Si/c1-13-16(11-15(20)12-21-13)23-14(2)17(24(25)26)18(22-23)27-9-8-10-28-29(6,7)19(3,4)5/h11-12H,8-10H2,1-7H3.
What are the key properties of tert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
tert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane has a molecular weight of 424.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is sourced from PubChem (CID 171084796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).