[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate

C11H16F2N2O4S — CID 126744626

IUPAC[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
SMILESCC(F)(F)c1cc(C2CC(OS(C)(=O)=O)CCO2)[nH]n1
InChIInChI=1S/C11H16F2N2O4S/c1-11(12,13)10-6-8(14-15-10)9-5-7(3-4-18-9)19-20(2,16)17/h6-7,9H,3-5H2,1-2H3,(H,14,15)
InChIKeyRZYPQPARRYHTGE-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.72
Rot. Bonds4

About [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate

[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate (PubChem CID 126744626) has the molecular formula C11H16F2N2O4S and a molecular weight of 310.32 g/mol. Its IUPAC name is [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
PubChem CID126744626
Molecular FormulaC11H16F2N2O4S
Molecular Weight310.32 g/mol
Exact Mass310.08
IUPAC Name[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
SMILESCC(F)(F)c1cc(C2CC(OS(C)(=O)=O)CCO2)[nH]n1
InChIInChI=1S/C11H16F2N2O4S/c1-11(12,13)10-6-8(14-15-10)9-5-7(3-4-18-9)19-20(2,16)17/h6-7,9H,3-5H2,1-2H3,(H,14,15)
InChIKeyRZYPQPARRYHTGE-UHFFFAOYSA-N
XLogP1.72
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The IUPAC name of [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate (CID 126744626) is [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate.
What is the SMILES notation for [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The canonical SMILES for [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate is CC(F)(F)c1cc(C2CC(OS(C)(=O)=O)CCO2)[nH]n1.
What is the InChIKey of [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The InChIKey is RZYPQPARRYHTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O4S/c1-11(12,13)10-6-8(14-15-10)9-5-7(3-4-18-9)19-20(2,16)17/h6-7,9H,3-5H2,1-2H3,(H,14,15).
What are the key properties of [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate?
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate has a molecular weight of 310.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate is sourced from PubChem (CID 126744626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).