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

C11H15F3N2O4S — CID 118434277

IUPAC[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
SMILESCn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1
InChIInChI=1S/C11H15F3N2O4S/c1-16-8(6-10(15-16)11(12,13)14)9-5-7(3-4-19-9)20-21(2,17)18/h6-7,9H,3-5H2,1-2H3
InChIKeyWHOJOCQDQKXPFU-UHFFFAOYSA-N
MW328.31 g/mol
LogP1.64
Rot. Bonds3

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

[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate (PubChem CID 118434277) has the molecular formula C11H15F3N2O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
PubChem CID118434277
Molecular FormulaC11H15F3N2O4S
Molecular Weight328.31 g/mol
Exact Mass328.07
IUPAC Name[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
SMILESCn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1
InChIInChI=1S/C11H15F3N2O4S/c1-16-8(6-10(15-16)11(12,13)14)9-5-7(3-4-19-9)20-21(2,17)18/h6-7,9H,3-5H2,1-2H3
InChIKeyWHOJOCQDQKXPFU-UHFFFAOYSA-N
XLogP1.64
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(Methoxymethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxan-4-yl] methanesulfonate
CID 126744219
[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
CID 126744230
[2-[2-(2-Methoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxan-4-yl] methanesulfonate
CID 126744236
[2-[2-(3-Methoxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]oxan-4-yl] methanesulfonate
CID 126744244
[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate
CID 126744580
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-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The IUPAC name of [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate (CID 118434277) is [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate.
What is the SMILES notation for [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The canonical SMILES for [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate is Cn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1.
What is the InChIKey of [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The InChIKey is WHOJOCQDQKXPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4S/c1-16-8(6-10(15-16)11(12,13)14)9-5-7(3-4-19-9)20-21(2,17)18/h6-7,9H,3-5H2,1-2H3.
What are the key properties of [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate has a molecular weight of 328.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate is sourced from PubChem (CID 118434277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).