2-(4-cyano-1H-pyrazol-1-yl)ethyl methanesulfonate

• ChemBase ID: 275130
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: S(=O)(=O)(OCCn1ncc(c1)C#N)C
• Canonical SMILES: N#Cc1cnn(c1)CCOS(=O)(=O)C
• InChI: InChI=1S/C7H9N3O3S/c1-14(11,12)13-3-2-10-6-7(4-8)5-9-10/h5-6H,2-3H2,1H3
• InChIKey: BMURRHJYHNPYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyano-1H-pyrazol-1-yl)ethyl methanesulfonate
• IUPAC Traditional name: 2-(4-cyanopyrazol-1-yl)ethyl methanesulfonate
• Synonyms: 2-(4-cyano-1H-pyrazol-1-yl)ethyl methanesulfonate

Database IDs

• MDL Number: MFCD18839095
• PubChem SID: 164331040
• PubChem CID: 54593532

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49674675
• LogD (pH = 7.4): -0.49673587
• Log P: -0.49673572
• Molar Refractivity: 59.7278 cm^3
• Polarizability: 19.513681 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): -0.393

Product Information

• Purity: 95%