[2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate

C13H19F3N2O5S — CID 126744236

IUPAC[2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
SMILESCOCCn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1
InChIInChI=1S/C13H19F3N2O5S/c1-21-6-4-18-10(8-12(17-18)13(14,15)16)11-7-9(3-5-22-11)23-24(2,19)20/h8-9,11H,3-7H2,1-2H3
InChIKeyCIZXJWMEIYSQOK-UHFFFAOYSA-N
MW372.37 g/mol
LogP1.74
Rot. Bonds6

About [2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate

[2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate (PubChem CID 126744236) has the molecular formula C13H19F3N2O5S and a molecular weight of 372.37 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
PubChem CID126744236
Molecular FormulaC13H19F3N2O5S
Molecular Weight372.37 g/mol
Exact Mass372.10
IUPAC Name[2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
SMILESCOCCn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1
InChIInChI=1S/C13H19F3N2O5S/c1-21-6-4-18-10(8-12(17-18)13(14,15)16)11-7-9(3-5-22-11)23-24(2,19)20/h8-9,11H,3-7H2,1-2H3
InChIKeyCIZXJWMEIYSQOK-UHFFFAOYSA-N
XLogP1.74
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-Difluoroethyl)-5-(methoxymethyl)-1-propan-2-ylpyrazole
CID 90162097
[5-Propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate
CID 90300073
2-(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)tetrahydro-2H-pyran-4-yl methanesulfonate
CID 118434277
[2-[2-(Methoxymethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxan-4-yl] methanesulfonate
CID 126744219
[2-[2-(3-Methoxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]oxan-4-yl] methanesulfonate
CID 126744244
1-(2-Methoxyethyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole
CID 126764366
1-(3-Methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole
CID 126764377
1-(Methoxymethyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole
CID 126764390
2-[5-(4,4-Dimethyloxan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 145288989
[2-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl]methanesulfonic acid
CID 153964932
3-(1,1-Difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane
CID 164861912
[2-[2-(Methoxymethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxan-4-yl]methanesulfonate
CID 149866003

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The IUPAC name of [2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate (CID 126744236) is [2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate is COCCn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1.
What is the InChIKey of [2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The InChIKey is CIZXJWMEIYSQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O5S/c1-21-6-4-18-10(8-12(17-18)13(14,15)16)11-7-9(3-5-22-11)23-24(2,19)20/h8-9,11H,3-7H2,1-2H3.
What are the key properties of [2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
[2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate has a molecular weight of 372.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate is sourced from PubChem (CID 126744236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).