2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid

C13H18F3N3O5S — CID 123764594

IUPAC2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
SMILESCCC(C)n1nc2c(c1OS(=O)(=O)C(F)(F)F)CCN(C(=O)O)CC2
InChIInChI=1S/C13H18F3N3O5S/c1-3-8(2)19-11(24-25(22,23)13(14,15)16)9-4-6-18(12(20)21)7-5-10(9)17-19/h8H,3-7H2,1-2H3,(H,20,21)
InChIKeyHYWJLFAACRSUCL-UHFFFAOYSA-N
MW385.36 g/mol
LogP2.16
Rot. Bonds4

About 2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid

2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid (PubChem CID 123764594) has the molecular formula C13H18F3N3O5S and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
PubChem CID123764594
Molecular FormulaC13H18F3N3O5S
Molecular Weight385.36 g/mol
Exact Mass385.09
IUPAC Name2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
SMILESCCC(C)n1nc2c(c1OS(=O)(=O)C(F)(F)F)CCN(C(=O)O)CC2
InChIInChI=1S/C13H18F3N3O5S/c1-3-8(2)19-11(24-25(22,23)13(14,15)16)9-4-6-18(12(20)21)7-5-10(9)17-19/h8H,3-7H2,1-2H3,(H,20,21)
InChIKeyHYWJLFAACRSUCL-UHFFFAOYSA-N
XLogP2.16
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.16
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 2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The IUPAC name of 2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid (CID 123764594) is 2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid.
What is the SMILES notation for 2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The canonical SMILES for 2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid is CCC(C)n1nc2c(c1OS(=O)(=O)C(F)(F)F)CCN(C(=O)O)CC2.
What is the InChIKey of 2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The InChIKey is HYWJLFAACRSUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O5S/c1-3-8(2)19-11(24-25(22,23)13(14,15)16)9-4-6-18(12(20)21)7-5-10(9)17-19/h8H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid has a molecular weight of 385.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid is sourced from PubChem (CID 123764594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).