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

C19H29FN4O5Si — CID 171084857

IUPACtert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1-c1cccnc1OCF
InChIInChI=1S/C19H29FN4O5Si/c1-14-16(24(25)26)18(27-11-8-12-29-30(5,6)19(2,3)4)22-23(14)15-9-7-10-21-17(15)28-13-20/h7,9-10H,8,11-13H2,1-6H3
InChIKeySKAPIVIAMCFWCM-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.58
Rot. Bonds10

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

tert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (PubChem CID 171084857) has the molecular formula C19H29FN4O5Si and a molecular weight of 440.55 g/mol. Its IUPAC name is tert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
PubChem CID171084857
Molecular FormulaC19H29FN4O5Si
Molecular Weight440.55 g/mol
Exact Mass440.19
IUPAC Nametert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1-c1cccnc1OCF
InChIInChI=1S/C19H29FN4O5Si/c1-14-16(24(25)26)18(27-11-8-12-29-30(5,6)19(2,3)4)22-23(14)15-9-7-10-21-17(15)28-13-20/h7,9-10H,8,11-13H2,1-6H3
InChIKeySKAPIVIAMCFWCM-UHFFFAOYSA-N
XLogP4.58
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.58
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

tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
CID 171084734
3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol
CID 171084876
tert-butyl-[3-[1-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
CID 171084784
tert-butyl-[3-[1-[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
CID 171084788
3-[1-[2-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol
CID 171084789
3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde
CID 22436279
tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
CID 174047802
tert-butyl-dimethyl-[2-[2-[2-[(3-nitro-2-pyridinyl)oxy]phenyl]propan-2-yloxy]ethoxy]silane
CID 68532997
tert-butyl-dimethyl-(4-pyridin-3-yloxybutoxy)silane
CID 15887443
3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole
CID 50887934
tert-butyl-[2-(2-chloro-4-nitroimidazol-1-yl)ethoxy]-dimethylsilane
CID 25232171
tert-butyl-dimethyl-[2-(4-methyl-3-nitrophenoxy)ethoxy]silane
CID 69453503

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (CID 171084857) is tert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is Cc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1-c1cccnc1OCF.
What is the InChIKey of tert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The InChIKey is SKAPIVIAMCFWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O5Si/c1-14-16(24(25)26)18(27-11-8-12-29-30(5,6)19(2,3)4)22-23(14)15-9-7-10-21-17(15)28-13-20/h7,9-10H,8,11-13H2,1-6H3.
What are the key properties of tert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
tert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane has a molecular weight of 440.55 g/mol, XLogP of 4.58, 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-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is sourced from PubChem (CID 171084857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).