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

C12H17F3N2O5S — CID 126744219

IUPAC[2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
SMILESCOCn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1
InChIInChI=1S/C12H17F3N2O5S/c1-20-7-17-9(6-11(16-17)12(13,14)15)10-5-8(3-4-21-10)22-23(2,18)19/h6,8,10H,3-5,7H2,1-2H3
InChIKeyJJYGHEJIKLUURF-UHFFFAOYSA-N
MW358.34 g/mol
LogP1.70
Rot. Bonds5

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

[2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate (PubChem CID 126744219) has the molecular formula C12H17F3N2O5S and a molecular weight of 358.34 g/mol. Its IUPAC name is [2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
PubChem CID126744219
Molecular FormulaC12H17F3N2O5S
Molecular Weight358.34 g/mol
Exact Mass358.08
IUPAC Name[2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
SMILESCOCn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1
InChIInChI=1S/C12H17F3N2O5S/c1-20-7-17-9(6-11(16-17)12(13,14)15)10-5-8(3-4-21-10)22-23(2,18)19/h6,8,10H,3-5,7H2,1-2H3
InChIKeyJJYGHEJIKLUURF-UHFFFAOYSA-N
XLogP1.70
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)tetrahydro-2H-pyran-4-yl methanesulfonate
CID 118434277
[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-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
CID 126744626
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
[2-[1-(Methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl]methanesulfonic acid
CID 149866004

Frequently Asked Questions

What is the IUPAC name of [2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The IUPAC name of [2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate (CID 126744219) is [2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate.
What is the SMILES notation for [2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The canonical SMILES for [2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate is COCn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1.
What is the InChIKey of [2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The InChIKey is JJYGHEJIKLUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O5S/c1-20-7-17-9(6-11(16-17)12(13,14)15)10-5-8(3-4-21-10)22-23(2,18)19/h6,8,10H,3-5,7H2,1-2H3.
What are the key properties of [2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
[2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate has a molecular weight of 358.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate is sourced from PubChem (CID 126744219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).