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

C14H21F3N2O5S — CID 126744244

IUPAC[2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
SMILESCOCCCn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1
InChIInChI=1S/C14H21F3N2O5S/c1-22-6-3-5-19-11(9-13(18-19)14(15,16)17)12-8-10(4-7-23-12)24-25(2,20)21/h9-10,12H,3-8H2,1-2H3
InChIKeyRRNCWFWQVXIDIP-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.13
Rot. Bonds7

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

[2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate (PubChem CID 126744244) has the molecular formula C14H21F3N2O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
PubChem CID126744244
Molecular FormulaC14H21F3N2O5S
Molecular Weight386.39 g/mol
Exact Mass386.11
IUPAC Name[2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate
SMILESCOCCCn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1
InChIInChI=1S/C14H21F3N2O5S/c1-22-6-3-5-19-11(9-13(18-19)14(15,16)17)12-8-10(4-7-23-12)24-25(2,20)21/h9-10,12H,3-8H2,1-2H3
InChIKeyRRNCWFWQVXIDIP-UHFFFAOYSA-N
XLogP2.13
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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-(2-Methoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxan-4-yl] methanesulfonate
CID 126744236
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-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The IUPAC name of [2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate (CID 126744244) is [2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate is COCCCn1nc(C(F)(F)F)cc1C1CC(OS(C)(=O)=O)CCO1.
What is the InChIKey of [2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
The InChIKey is RRNCWFWQVXIDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O5S/c1-22-6-3-5-19-11(9-13(18-19)14(15,16)17)12-8-10(4-7-23-12)24-25(2,20)21/h9-10,12H,3-8H2,1-2H3.
What are the key properties of [2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate?
[2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate has a molecular weight of 386.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl] methanesulfonate is sourced from PubChem (CID 126744244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).