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

C20H32N4O5Si — CID 171084784

IUPACtert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCOc1ncc(C)cc1-n1nc(OCCCO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C20H32N4O5Si/c1-14-12-16(18(27-6)21-13-14)23-15(2)17(24(25)26)19(22-23)28-10-9-11-29-30(7,8)20(3,4)5/h12-13H,9-11H2,1-8H3
InChIKeyLUYBUUJRXSKMJG-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.59
Rot. Bonds9

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

tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (PubChem CID 171084784) has the molecular formula C20H32N4O5Si and a molecular weight of 436.59 g/mol. Its IUPAC name is tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
PubChem CID171084784
Molecular FormulaC20H32N4O5Si
Molecular Weight436.59 g/mol
Exact Mass436.21
IUPAC Nametert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCOc1ncc(C)cc1-n1nc(OCCCO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C20H32N4O5Si/c1-14-12-16(18(27-6)21-13-14)23-15(2)17(24(25)26)19(22-23)28-10-9-11-29-30(7,8)20(3,4)5/h12-13H,9-11H2,1-8H3
InChIKeyLUYBUUJRXSKMJG-UHFFFAOYSA-N
XLogP4.59
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine
CID 59371218
2-[1-[(2-Fluorophenyl)methyl]pyrazol-3-yl]oxy-3-nitropyridine
CID 70038757
[2-(5-Fluoro-2-methoxy-3-pyridinyl)-2-(4-nitropyrazol-1-yl)ethoxy]-tri(propan-2-yl)silane
CID 168935755
2-(1-Ethylpyrazol-3-yl)oxy-5-nitro-3-(trifluoromethyl)pyridine
CID 169188517
3-[5-Methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol
CID 171084735
Tert-butyl-[3-[1-(5-fluoro-2-methoxy-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
CID 171084751
Tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
CID 171084753
3-[1-(5-Fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol
CID 171084759
3-[1-[2-(Difluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol
CID 171084789
3-[1-[2-(1,1-Difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol
CID 171084790
Tert-butyl-[3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
CID 171084796
Tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane
CID 171084800

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (CID 171084784) is tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is COc1ncc(C)cc1-n1nc(OCCCO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1C.
What is the InChIKey of tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The InChIKey is LUYBUUJRXSKMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5Si/c1-14-12-16(18(27-6)21-13-14)23-15(2)17(24(25)26)19(22-23)28-10-9-11-29-30(7,8)20(3,4)5/h12-13H,9-11H2,1-8H3.
What are the key properties of tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane has a molecular weight of 436.59 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is sourced from PubChem (CID 171084784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).