2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate

C6H9FN2O3S — CID 59191975

IUPAC2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1cc(F)cn1
InChIInChI=1S/C6H9FN2O3S/c1-13(10,11)12-3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3
InChIKeyLDLYXTYPJJESLG-UHFFFAOYSA-N
MW208.21 g/mol
LogP-0.00
Rot. Bonds4

About 2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate

2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate (PubChem CID 59191975) has the molecular formula C6H9FN2O3S and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate
PubChem CID59191975
Molecular FormulaC6H9FN2O3S
Molecular Weight208.21 g/mol
Exact Mass208.03
IUPAC Name2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1cc(F)cn1
InChIInChI=1S/C6H9FN2O3S/c1-13(10,11)12-3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3
InChIKeyLDLYXTYPJJESLG-UHFFFAOYSA-N
XLogP-0.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate?
The IUPAC name of 2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate (CID 59191975) is 2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate is CS(=O)(=O)OCCn1cc(F)cn1.
What is the InChIKey of 2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate?
The InChIKey is LDLYXTYPJJESLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN2O3S/c1-13(10,11)12-3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3.
What are the key properties of 2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate?
2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate has a molecular weight of 208.21 g/mol, XLogP of -0.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate is sourced from PubChem (CID 59191975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).