[2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate

C17H19BrF5N3O7SSi — CID 153278816

IUPAC[2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)c(OS(=O)(=O)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C17H19BrF5N3O7SSi/c1-35(2,3)5-4-31-9-25-15(12(8-24-25)26(27)28)10-6-11(18)14(7-13(10)32-16(19)20)33-34(29,30)17(21,22)23/h6-8,16H,4-5,9H2,1-3H3
InChIKeySSBZOXVKMCAXRJ-UHFFFAOYSA-N
MW612.40 g/mol
LogP5.36
Rot. Bonds11

About [2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate

[2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate (PubChem CID 153278816) has the molecular formula C17H19BrF5N3O7SSi and a molecular weight of 612.40 g/mol. Its IUPAC name is [2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate
PubChem CID153278816
Molecular FormulaC17H19BrF5N3O7SSi
Molecular Weight612.40 g/mol
Exact Mass610.98
IUPAC Name[2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)c(OS(=O)(=O)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C17H19BrF5N3O7SSi/c1-35(2,3)5-4-31-9-25-15(12(8-24-25)26(27)28)10-6-11(18)14(7-13(10)32-16(19)20)33-34(29,30)17(21,22)23/h6-8,16H,4-5,9H2,1-3H3
InChIKeySSBZOXVKMCAXRJ-UHFFFAOYSA-N
XLogP5.36
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.40
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate (CID 153278816) is [2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate is C[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)c(OS(=O)(=O)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of [2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is SSBZOXVKMCAXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF5N3O7SSi/c1-35(2,3)5-4-31-9-25-15(12(8-24-25)26(27)28)10-6-11(18)14(7-13(10)32-16(19)20)33-34(29,30)17(21,22)23/h6-8,16H,4-5,9H2,1-3H3.
What are the key properties of [2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
[2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 612.40 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 153278816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).