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

C16H21F2N3O5Si — CID 153278788

IUPAC3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1ccc(O)cc1OC(F)F
InChIInChI=1S/C16H21F2N3O5Si/c1-27(2,3)7-6-25-10-20-15(13(9-19-20)21(23)24)12-5-4-11(22)8-14(12)26-16(17)18/h4-5,8-9,16,22H,6-7,10H2,1-3H3
InChIKeyGVPQYYPEHLNFFB-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.08
Rot. Bonds9

About 3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol

3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol (PubChem CID 153278788) has the molecular formula C16H21F2N3O5Si and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol
PubChem CID153278788
Molecular FormulaC16H21F2N3O5Si
Molecular Weight401.44 g/mol
Exact Mass401.12
IUPAC Name3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1ccc(O)cc1OC(F)F
InChIInChI=1S/C16H21F2N3O5Si/c1-27(2,3)7-6-25-10-20-15(13(9-19-20)21(23)24)12-5-4-11(22)8-14(12)26-16(17)18/h4-5,8-9,16,22H,6-7,10H2,1-3H3
InChIKeyGVPQYYPEHLNFFB-UHFFFAOYSA-N
XLogP4.08
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.08
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'}

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Related Compounds

5-(5-fluoro-2-methoxyphenyl)-4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazole
CID 66850948
5-(5-chloro-2-difluoromethoxyphenyl)-4-nitro-1-(2-trimethylsilanylethoxymethyl)-1H-pyrazole
CID 123824227
5-Methoxy-2-[2-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenol
CID 136367054
2-[[5-[5-Bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912303
2-[[5-[2,5-Bis(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140956824
4-[2-(2-Fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol
CID 141280969
2-Bromo-5-(difluoromethoxy)-4-[4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenol
CID 153278769
1-[2-Chloro-4-(difluoromethoxy)-5-[4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]ethane-1,2-diol
CID 153278779
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
1-(5-Fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 155956918

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol?
The IUPAC name of 3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol (CID 153278788) is 3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol is C[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1ccc(O)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol?
The InChIKey is GVPQYYPEHLNFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O5Si/c1-27(2,3)7-6-25-10-20-15(13(9-19-20)21(23)24)12-5-4-11(22)8-14(12)26-16(17)18/h4-5,8-9,16,22H,6-7,10H2,1-3H3.
What are the key properties of 3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol?
3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol has a molecular weight of 401.44 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 153278788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).