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

C20H21F6N3O5S — CID 86598386

IUPACtert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(-c3cccc(C(F)(F)F)c3)c(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C20H21F6N3O5S/c1-18(2,3)33-17(30)28-9-7-14-15(8-10-28)27-29(16(14)34-35(31,32)20(24,25)26)13-6-4-5-12(11-13)19(21,22)23/h4-6,11H,7-10H2,1-3H3
InChIKeyZIKCPYVPNZUKHP-UHFFFAOYSA-N
MW529.46 g/mol
LogP4.46
Rot. Bonds3

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

tert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate (PubChem CID 86598386) has the molecular formula C20H21F6N3O5S and a molecular weight of 529.46 g/mol. Its IUPAC name is tert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
PubChem CID86598386
Molecular FormulaC20H21F6N3O5S
Molecular Weight529.46 g/mol
Exact Mass529.11
IUPAC Nametert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(-c3cccc(C(F)(F)F)c3)c(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C20H21F6N3O5S/c1-18(2,3)33-17(30)28-9-7-14-15(8-10-28)27-29(16(14)34-35(31,32)20(24,25)26)13-6-4-5-12(11-13)19(21,22)23/h4-6,11H,7-10H2,1-3H3
InChIKeyZIKCPYVPNZUKHP-UHFFFAOYSA-N
XLogP4.46
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 54.46
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-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate (CID 86598386) is tert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nn(-c3cccc(C(F)(F)F)c3)c(OS(=O)(=O)C(F)(F)F)c2CC1.
What is the InChIKey of tert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The InChIKey is ZIKCPYVPNZUKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O5S/c1-18(2,3)33-17(30)28-9-7-14-15(8-10-28)27-29(16(14)34-35(31,32)20(24,25)26)13-6-4-5-12(11-13)19(21,22)23/h4-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
tert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate has a molecular weight of 529.46 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate is sourced from PubChem (CID 86598386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).