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

C11H15F3N2O4S — CID 126744580

IUPAC[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCOC(c2cc(CC(F)(F)F)[nH]n2)C1
InChIInChI=1S/C11H15F3N2O4S/c1-21(17,18)20-8-2-3-19-10(5-8)9-4-7(15-16-9)6-11(12,13)14/h4,8,10H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyXNLLPXVEPSDHTA-UHFFFAOYSA-N
MW328.31 g/mol
LogP1.71
Rot. Bonds4

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

[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate (PubChem CID 126744580) has the molecular formula C11H15F3N2O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is [2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate
PubChem CID126744580
Molecular FormulaC11H15F3N2O4S
Molecular Weight328.31 g/mol
Exact Mass328.07
IUPAC Name[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCOC(c2cc(CC(F)(F)F)[nH]n2)C1
InChIInChI=1S/C11H15F3N2O4S/c1-21(17,18)20-8-2-3-19-10(5-8)9-4-7(15-16-9)6-11(12,13)14/h4,8,10H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyXNLLPXVEPSDHTA-UHFFFAOYSA-N
XLogP1.71
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 51.71
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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Related Compounds

5-(1-ethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 71551963
2-(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)tetrahydro-2H-pyran-4-yl methanesulfonate
CID 118434277
[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
CID 126744230
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
CID 126744626
3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole
CID 126763985
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid
CID 152256704
methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid
CID 159228844
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid
CID 161498055
5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole
CID 170160052
5-(1-methoxyethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 173960783
5-[(1S)-1-ethoxyethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 124638326
5-[(1R)-1-ethoxyethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 124638327

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate?
The IUPAC name of [2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate (CID 126744580) is [2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate.
What is the SMILES notation for [2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate?
The canonical SMILES for [2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate is CS(=O)(=O)OC1CCOC(c2cc(CC(F)(F)F)[nH]n2)C1.
What is the InChIKey of [2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate?
The InChIKey is XNLLPXVEPSDHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4S/c1-21(17,18)20-8-2-3-19-10(5-8)9-4-7(15-16-9)6-11(12,13)14/h4,8,10H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of [2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate?
[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate has a molecular weight of 328.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate is sourced from PubChem (CID 126744580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).