tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane

C19H34FN3O5Si — CID 174047802

IUPACtert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCCc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1C1CCOCC1F
InChIInChI=1S/C19H34FN3O5Si/c1-7-15-17(23(24)25)18(21-22(15)16-9-12-26-13-14(16)20)27-10-8-11-28-29(5,6)19(2,3)4/h14,16H,7-13H2,1-6H3
InChIKeyCUMAWBGZMKIULV-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.44
Rot. Bonds9

About tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane

tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (PubChem CID 174047802) has the molecular formula C19H34FN3O5Si and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
PubChem CID174047802
Molecular FormulaC19H34FN3O5Si
Molecular Weight431.58 g/mol
Exact Mass431.23
IUPAC Nametert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCCc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1C1CCOCC1F
InChIInChI=1S/C19H34FN3O5Si/c1-7-15-17(23(24)25)18(21-22(15)16-9-12-26-13-14(16)20)27-10-8-11-28-29(5,6)19(2,3)4/h14,16H,7-13H2,1-6H3
InChIKeyCUMAWBGZMKIULV-UHFFFAOYSA-N
XLogP4.44
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.44
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-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (CID 174047802) is tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is CCc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1C1CCOCC1F.
What is the InChIKey of tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The InChIKey is CUMAWBGZMKIULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34FN3O5Si/c1-7-15-17(23(24)25)18(21-22(15)16-9-12-26-13-14(16)20)27-10-8-11-28-29(5,6)19(2,3)4/h14,16H,7-13H2,1-6H3.
What are the key properties of tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane has a molecular weight of 431.58 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is sourced from PubChem (CID 174047802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).