[2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate

C10H16N2O4S — CID 131128234

IUPAC[2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate
SMILESCn1cc(C2CC(OS(C)(=O)=O)CCO2)cn1
InChIInChI=1S/C10H16N2O4S/c1-12-7-8(6-11-12)10-5-9(3-4-15-10)16-17(2,13)14/h6-7,9-10H,3-5H2,1-2H3
InChIKeyPMGGZLDZOXAVTC-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.62
Rot. Bonds3

About [2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate

[2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate (PubChem CID 131128234) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate
PubChem CID131128234
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name[2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate
SMILESCn1cc(C2CC(OS(C)(=O)=O)CCO2)cn1
InChIInChI=1S/C10H16N2O4S/c1-12-7-8(6-11-12)10-5-9(3-4-15-10)16-17(2,13)14/h6-7,9-10H,3-5H2,1-2H3
InChIKeyPMGGZLDZOXAVTC-UHFFFAOYSA-N
XLogP0.62
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(1-methylpyrazol-4-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

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate?
The IUPAC name of [2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate (CID 131128234) is [2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate is Cn1cc(C2CC(OS(C)(=O)=O)CCO2)cn1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate?
The InChIKey is PMGGZLDZOXAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-12-7-8(6-11-12)10-5-9(3-4-15-10)16-17(2,13)14/h6-7,9-10H,3-5H2,1-2H3.
What are the key properties of [2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate?
[2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate has a molecular weight of 260.31 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)oxan-4-yl] methanesulfonate is sourced from PubChem (CID 131128234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).