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

C16H20BrF2N3O5Si — CID 153278769

IUPAC2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)c(O)cc1OC(F)F
InChIInChI=1S/C16H20BrF2N3O5Si/c1-28(2,3)5-4-26-9-21-15(12(8-20-21)22(24)25)10-6-11(17)13(23)7-14(10)27-16(18)19/h6-8,16,23H,4-5,9H2,1-3H3
InChIKeyHXUHLXQAEJODJL-UHFFFAOYSA-N
MW480.34 g/mol
LogP4.84
Rot. Bonds9

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

2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol (PubChem CID 153278769) has the molecular formula C16H20BrF2N3O5Si and a molecular weight of 480.34 g/mol. Its IUPAC name is 2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol
PubChem CID153278769
Molecular FormulaC16H20BrF2N3O5Si
Molecular Weight480.34 g/mol
Exact Mass479.03
IUPAC Name2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)c(O)cc1OC(F)F
InChIInChI=1S/C16H20BrF2N3O5Si/c1-28(2,3)5-4-26-9-21-15(12(8-20-21)22(24)25)10-6-11(17)13(23)7-14(10)27-16(18)19/h6-8,16,23H,4-5,9H2,1-3H3
InChIKeyHXUHLXQAEJODJL-UHFFFAOYSA-N
XLogP4.84
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 54.84
H-Bond Donors ≤ 51
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'}

Analyze 2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[5-Bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912303
2-[[5-[5-Bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153278770
3-(Difluoromethoxy)-4-[4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenol
CID 153278788
2-[[5-[4-Bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153278791
[2-Bromo-5-(difluoromethoxy)-4-[4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl] trifluoromethanesulfonate
CID 153278816
CID 162720215
CID 162720215
2-[[5-[5-Bromo-2-(difluoromethoxy)phenyl]-4-nitrosopyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 173847817
N-[5-[5-bromo-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]hydroxylamine
CID 173908185

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol?
The IUPAC name of 2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol (CID 153278769) is 2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol is C[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)c(O)cc1OC(F)F.
What is the InChIKey of 2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol?
The InChIKey is HXUHLXQAEJODJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2N3O5Si/c1-28(2,3)5-4-26-9-21-15(12(8-20-21)22(24)25)10-6-11(17)13(23)7-14(10)27-16(18)19/h6-8,16,23H,4-5,9H2,1-3H3.
What are the key properties of 2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol?
2-bromo-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol has a molecular weight of 480.34 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]phenol is sourced from PubChem (CID 153278769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).