3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one

C11H15F2N3O2 — CID 114252100

IUPAC3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one
SMILESCC(C)n1ccc(NCC2CC(F)(F)C(=O)O2)n1
InChIInChI=1S/C11H15F2N3O2/c1-7(2)16-4-3-9(15-16)14-6-8-5-11(12,13)10(17)18-8/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyXTOFVAWSKXMDKK-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.83
Rot. Bonds4

About 3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one

3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one (PubChem CID 114252100) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one
PubChem CID114252100
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one
SMILESCC(C)n1ccc(NCC2CC(F)(F)C(=O)O2)n1
InChIInChI=1S/C11H15F2N3O2/c1-7(2)16-4-3-9(15-16)14-6-8-5-11(12,13)10(17)18-8/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyXTOFVAWSKXMDKK-UHFFFAOYSA-N
XLogP1.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one (CID 114252100) is 3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one is CC(C)n1ccc(NCC2CC(F)(F)C(=O)O2)n1.
What is the InChIKey of 3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one?
The InChIKey is XTOFVAWSKXMDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-7(2)16-4-3-9(15-16)14-6-8-5-11(12,13)10(17)18-8/h3-4,7-8H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one?
3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one has a molecular weight of 259.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one is sourced from PubChem (CID 114252100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).