tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate

C20H24F3N3O5S — CID 86598390

IUPACtert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(OS(=O)(=O)C(F)(F)F)nn(Cc3ccccc3)c2CC1
InChIInChI=1S/C20H24F3N3O5S/c1-19(2,3)30-18(27)25-11-9-15-16(10-12-25)26(13-14-7-5-4-6-8-14)24-17(15)31-32(28,29)20(21,22)23/h4-8H,9-13H2,1-3H3
InChIKeyJIVLLUBBMQZCOP-UHFFFAOYSA-N
MW475.49 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate

tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate (PubChem CID 86598390) has the molecular formula C20H24F3N3O5S and a molecular weight of 475.49 g/mol. Its IUPAC name is tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
PubChem CID86598390
Molecular FormulaC20H24F3N3O5S
Molecular Weight475.49 g/mol
Exact Mass475.14
IUPAC Nametert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(OS(=O)(=O)C(F)(F)F)nn(Cc3ccccc3)c2CC1
InChIInChI=1S/C20H24F3N3O5S/c1-19(2,3)30-18(27)25-11-9-15-16(10-12-25)26(13-14-7-5-4-6-8-14)24-17(15)31-32(28,29)20(21,22)23/h4-8H,9-13H2,1-3H3
InChIKeyJIVLLUBBMQZCOP-UHFFFAOYSA-N
XLogP3.50
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate (CID 86598390) is tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(OS(=O)(=O)C(F)(F)F)nn(Cc3ccccc3)c2CC1.
What is the InChIKey of tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate?
The InChIKey is JIVLLUBBMQZCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O5S/c1-19(2,3)30-18(27)25-11-9-15-16(10-12-25)26(13-14-7-5-4-6-8-14)24-17(15)31-32(28,29)20(21,22)23/h4-8H,9-13H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate?
tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate has a molecular weight of 475.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate is sourced from PubChem (CID 86598390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).