[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate

C8H11F3N2O3S — CID 89395237

IUPAC[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)n(CC(F)(F)F)n1
InChIInChI=1S/C8H11F3N2O3S/c1-6-3-7(4-16-17(2,14)15)13(12-6)5-8(9,10)11/h3H,4-5H2,1-2H3
InChIKeyKTBBRKVTMYZEHA-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.23
Rot. Bonds4

About [5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate

[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate (PubChem CID 89395237) has the molecular formula C8H11F3N2O3S and a molecular weight of 272.25 g/mol. Its IUPAC name is [5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate
PubChem CID89395237
Molecular FormulaC8H11F3N2O3S
Molecular Weight272.25 g/mol
Exact Mass272.04
IUPAC Name[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)n(CC(F)(F)F)n1
InChIInChI=1S/C8H11F3N2O3S/c1-6-3-7(4-16-17(2,14)15)13(12-6)5-8(9,10)11/h3H,4-5H2,1-2H3
InChIKeyKTBBRKVTMYZEHA-UHFFFAOYSA-N
XLogP1.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.23
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 [5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate?
The IUPAC name of [5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate (CID 89395237) is [5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate.
What is the SMILES notation for [5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate?
The canonical SMILES for [5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate is Cc1cc(COS(C)(=O)=O)n(CC(F)(F)F)n1.
What is the InChIKey of [5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate?
The InChIKey is KTBBRKVTMYZEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3S/c1-6-3-7(4-16-17(2,14)15)13(12-6)5-8(9,10)11/h3H,4-5H2,1-2H3.
What are the key properties of [5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate?
[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate has a molecular weight of 272.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 89395237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).