tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate

C19H22F3N3O5S — CID 86598385

IUPACtert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C19H22F3N3O5S/c1-18(2,3)29-17(26)24-11-9-14-15(10-12-24)23-25(13-7-5-4-6-8-13)16(14)30-31(27,28)19(20,21)22/h4-8H,9-12H2,1-3H3
InChIKeyDTUCGJUOZGBZRM-UHFFFAOYSA-N
MW461.46 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate

tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate (PubChem CID 86598385) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
PubChem CID86598385
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Nametert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C19H22F3N3O5S/c1-18(2,3)29-17(26)24-11-9-14-15(10-12-24)23-25(13-7-5-4-6-8-13)16(14)30-31(27,28)19(20,21)22/h4-8H,9-12H2,1-3H3
InChIKeyDTUCGJUOZGBZRM-UHFFFAOYSA-N
XLogP3.44
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.44
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 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate (CID 86598385) is tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CC1.
What is the InChIKey of tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The InChIKey is DTUCGJUOZGBZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c1-18(2,3)29-17(26)24-11-9-14-15(10-12-24)23-25(13-7-5-4-6-8-13)16(14)30-31(27,28)19(20,21)22/h4-8H,9-12H2,1-3H3.
What are the key properties of tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate has a molecular weight of 461.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate is sourced from PubChem (CID 86598385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).