6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid

C10H11F3N2O4 — CID 156700265

IUPAC6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCC(OCC(F)(F)F)CO2
InChIInChI=1S/C10H11F3N2O4/c11-10(12,13)5-19-6-1-2-15-8(18-4-6)3-7(14-15)9(16)17/h3,6H,1-2,4-5H2,(H,16,17)
InChIKeyPVBQUDAQAGSFPT-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.31
Rot. Bonds3

About 6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid

6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid (PubChem CID 156700265) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid
PubChem CID156700265
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCC(OCC(F)(F)F)CO2
InChIInChI=1S/C10H11F3N2O4/c11-10(12,13)5-19-6-1-2-15-8(18-4-6)3-7(14-15)9(16)17/h3,6H,1-2,4-5H2,(H,16,17)
InChIKeyPVBQUDAQAGSFPT-UHFFFAOYSA-N
XLogP1.31
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid?
The IUPAC name of 6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid (CID 156700265) is 6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid.
What is the SMILES notation for 6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid?
The canonical SMILES for 6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid is O=C(O)c1cc2n(n1)CCC(OCC(F)(F)F)CO2.
What is the InChIKey of 6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid?
The InChIKey is PVBQUDAQAGSFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c11-10(12,13)5-19-6-1-2-15-8(18-4-6)3-7(14-15)9(16)17/h3,6H,1-2,4-5H2,(H,16,17).
What are the key properties of 6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid?
6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid has a molecular weight of 280.20 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid is sourced from PubChem (CID 156700265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).