[2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate

C15H17F3N2O5SSi — CID 135030470

IUPAC[2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2cccc([Si](C)(C)C)c2OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C15H17F3N2O5SSi/c1-20-9-10(8-19-20)14(21)24-11-6-5-7-12(27(2,3)4)13(11)25-26(22,23)15(16,17)18/h5-9H,1-4H3
InChIKeyQYGAJLZBLPXXEL-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.41
Rot. Bonds5

About [2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate

[2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate (PubChem CID 135030470) has the molecular formula C15H17F3N2O5SSi and a molecular weight of 422.46 g/mol. Its IUPAC name is [2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate
PubChem CID135030470
Molecular FormulaC15H17F3N2O5SSi
Molecular Weight422.46 g/mol
Exact Mass422.06
IUPAC Name[2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2cccc([Si](C)(C)C)c2OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C15H17F3N2O5SSi/c1-20-9-10(8-19-20)14(21)24-11-6-5-7-12(27(2,3)4)13(11)25-26(22,23)15(16,17)18/h5-9H,1-4H3
InChIKeyQYGAJLZBLPXXEL-UHFFFAOYSA-N
XLogP2.41
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-Methoxyphenyl 3-(difluoromethyl)-1-methyl-1h-pyrazole-4-carboxylate
CID 171665773
Ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate
CID 156771834
Ethyl 1-[[4-(1,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate
CID 175354231
Phenyl 1-methylpyrazole-4-carboxylate
CID 135028968
[2-(2,2,2-trifluoroethoxy)phenyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate
CID 53540623
3-(4-Fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
CID 55425736
[2-(2,2,2-Trifluoroethoxy)phenyl] 3-(1-methylpyrazol-4-yl)prop-2-enoate
CID 72045091
(2-Fluorophenyl) 1-methylpyrazole-4-carboxylate
CID 78817157
2-(2-Fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate
CID 78820227
(4-Fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate
CID 91662730
[2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate
CID 97464301
1-(2-dimethylamino-ethyl)-1H-pyrazole-4-carboxylic acid phenyl ester
CID 58592604

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate (CID 135030470) is [2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)Oc2cccc([Si](C)(C)C)c2OS(=O)(=O)C(F)(F)F)cn1.
What is the InChIKey of [2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate?
The InChIKey is QYGAJLZBLPXXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5SSi/c1-20-9-10(8-19-20)14(21)24-11-6-5-7-12(27(2,3)4)13(11)25-26(22,23)15(16,17)18/h5-9H,1-4H3.
What are the key properties of [2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate?
[2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135030470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).