2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane

C24H28BrF3N2O2Si — CID 67112149

IUPAC2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28BrF3N2O2Si/c1-23(2,3)33(4,5)31-14-13-30-22(16-21(29-30)17-7-6-8-19(25)15-17)32-20-11-9-18(10-12-20)24(26,27)28/h6-12,15-16H,13-14H2,1-5H3
InChIKeyDYTYHRKGMFOTHL-UHFFFAOYSA-N
MW541.48 g/mol
LogP8.15
Rot. Bonds7

About 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane

2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane (PubChem CID 67112149) has the molecular formula C24H28BrF3N2O2Si and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane
PubChem CID67112149
Molecular FormulaC24H28BrF3N2O2Si
Molecular Weight541.48 g/mol
Exact Mass540.11
IUPAC Name2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28BrF3N2O2Si/c1-23(2,3)33(4,5)31-14-13-30-22(16-21(29-30)17-7-6-8-19(25)15-17)32-20-11-9-18(10-12-20)24(26,27)28/h6-12,15-16H,13-14H2,1-5H3
InChIKeyDYTYHRKGMFOTHL-UHFFFAOYSA-N
XLogP8.15
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane (CID 67112149) is 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane?
The InChIKey is DYTYHRKGMFOTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrF3N2O2Si/c1-23(2,3)33(4,5)31-14-13-30-22(16-21(29-30)17-7-6-8-19(25)15-17)32-20-11-9-18(10-12-20)24(26,27)28/h6-12,15-16H,13-14H2,1-5H3.
What are the key properties of 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane?
2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane has a molecular weight of 541.48 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 67112149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).