ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate

C13H17F3N2O6S — CID 91357034

IUPACethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C=COS(=O)(=O)C(F)(F)F)c1OCC(C)C
InChIInChI=1S/C13H17F3N2O6S/c1-4-22-12(19)10-7-17-18(11(10)23-8-9(2)3)5-6-24-25(20,21)13(14,15)16/h5-7,9H,4,8H2,1-3H3
InChIKeyKLYYVRZHHNWCNY-UHFFFAOYSA-N
MW386.35 g/mol
LogP2.39
Rot. Bonds8

About ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate

ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate (PubChem CID 91357034) has the molecular formula C13H17F3N2O6S and a molecular weight of 386.35 g/mol. Its IUPAC name is ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate
PubChem CID91357034
Molecular FormulaC13H17F3N2O6S
Molecular Weight386.35 g/mol
Exact Mass386.08
IUPAC Nameethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C=COS(=O)(=O)C(F)(F)F)c1OCC(C)C
InChIInChI=1S/C13H17F3N2O6S/c1-4-22-12(19)10-7-17-18(11(10)23-8-9(2)3)5-6-24-25(20,21)13(14,15)16/h5-7,9H,4,8H2,1-3H3
InChIKeyKLYYVRZHHNWCNY-UHFFFAOYSA-N
XLogP2.39
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate (CID 91357034) is ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C=COS(=O)(=O)C(F)(F)F)c1OCC(C)C.
What is the InChIKey of ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate?
The InChIKey is KLYYVRZHHNWCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O6S/c1-4-22-12(19)10-7-17-18(11(10)23-8-9(2)3)5-6-24-25(20,21)13(14,15)16/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate?
ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate has a molecular weight of 386.35 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 91357034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).