1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid

C16H16F3N3O5S — CID 87714914

IUPAC1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid
SMILESO=C(O)N1CCc2c(OS(=O)(=O)C(F)(F)F)nn(Cc3ccccc3)c2CC1
InChIInChI=1S/C16H16F3N3O5S/c17-16(18,19)28(25,26)27-14-12-6-8-21(15(23)24)9-7-13(12)22(20-14)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,23,24)
InChIKeyBGXOJYXMFDBOGO-UHFFFAOYSA-N
MW419.38 g/mol
LogP2.24
Rot. Bonds4

About 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid

1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid (PubChem CID 87714914) has the molecular formula C16H16F3N3O5S and a molecular weight of 419.38 g/mol. Its IUPAC name is 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid
PubChem CID87714914
Molecular FormulaC16H16F3N3O5S
Molecular Weight419.38 g/mol
Exact Mass419.08
IUPAC Name1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid
SMILESO=C(O)N1CCc2c(OS(=O)(=O)C(F)(F)F)nn(Cc3ccccc3)c2CC1
InChIInChI=1S/C16H16F3N3O5S/c17-16(18,19)28(25,26)27-14-12-6-8-21(15(23)24)9-7-13(12)22(20-14)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,23,24)
InChIKeyBGXOJYXMFDBOGO-UHFFFAOYSA-N
XLogP2.24
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid?
The IUPAC name of 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid (CID 87714914) is 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid is O=C(O)N1CCc2c(OS(=O)(=O)C(F)(F)F)nn(Cc3ccccc3)c2CC1.
What is the InChIKey of 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid?
The InChIKey is BGXOJYXMFDBOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5S/c17-16(18,19)28(25,26)27-14-12-6-8-21(15(23)24)9-7-13(12)22(20-14)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,23,24).
What are the key properties of 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid?
1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid has a molecular weight of 419.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylic acid is sourced from PubChem (CID 87714914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).