2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane

C20H27BrF3N5O2Si — CID 54126392

IUPAC2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane
SMILESCC(CO[Si](C)(C)C(C)(C)C)n1nnc2ccc(Oc3nn(C)c(C(F)(F)F)c3Br)cc21
InChIInChI=1S/C20H27BrF3N5O2Si/c1-12(11-30-32(6,7)19(2,3)4)29-15-10-13(8-9-14(15)25-27-29)31-18-16(21)17(20(22,23)24)28(5)26-18/h8-10,12H,11H2,1-7H3
InChIKeyNRGGSLQUIPZILR-UHFFFAOYSA-N
MW534.45 g/mol
LogP6.32
Rot. Bonds6

About 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane

2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane (PubChem CID 54126392) has the molecular formula C20H27BrF3N5O2Si and a molecular weight of 534.45 g/mol. Its IUPAC name is 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane
PubChem CID54126392
Molecular FormulaC20H27BrF3N5O2Si
Molecular Weight534.45 g/mol
Exact Mass533.11
IUPAC Name2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane
SMILESCC(CO[Si](C)(C)C(C)(C)C)n1nnc2ccc(Oc3nn(C)c(C(F)(F)F)c3Br)cc21
InChIInChI=1S/C20H27BrF3N5O2Si/c1-12(11-30-32(6,7)19(2,3)4)29-15-10-13(8-9-14(15)25-27-29)31-18-16(21)17(20(22,23)24)28(5)26-18/h8-10,12H,11H2,1-7H3
InChIKeyNRGGSLQUIPZILR-UHFFFAOYSA-N
XLogP6.32
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[4-Bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol
CID 19775928
2-[6-[1,4-Dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid
CID 19775931
6-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)benzotriazole
CID 19775934
Ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate
CID 19775935
Ethyl 2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-2-yl]propanoate
CID 54124121
2-[6-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy) benzotriazol-1-yl]-propan-1-ol
CID 54269281
2-[6-[1,4-Dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate
CID 19775933

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane (CID 54126392) is 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane is CC(CO[Si](C)(C)C(C)(C)C)n1nnc2ccc(Oc3nn(C)c(C(F)(F)F)c3Br)cc21.
What is the InChIKey of 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane?
The InChIKey is NRGGSLQUIPZILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrF3N5O2Si/c1-12(11-30-32(6,7)19(2,3)4)29-15-10-13(8-9-14(15)25-27-29)31-18-16(21)17(20(22,23)24)28(5)26-18/h8-10,12H,11H2,1-7H3.
What are the key properties of 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane?
2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane has a molecular weight of 534.45 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 54126392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).