1-(2-methanesulfonylethyl)-1H-pyrazol-3-amine

• ChemBase ID: 278757
• Molecular Formular: C6H11N3O2S
• Molecular Mass: 189.23544
• Monoisotopic Mass: 189.05719761
• SMILES: S(=O)(=O)(CCn1nc(cc1)N)C
• Canonical SMILES: Nc1ccn(n1)CCS(=O)(=O)C
• InChI: InChI=1S/C6H11N3O2S/c1-12(10,11)5-4-9-3-2-6(7)8-9/h2-3H,4-5H2,1H3,(H2,7,8)
• InChIKey: UVGIOCZLOMMEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)pyrazol-3-amine
• Synonyms: 1-[2-(methylsulfonyl)ethyl]-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD12806107
• PubChem SID: 164334667
• PubChem CID: 53536967

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1600562
• LogD (pH = 7.4): -1.153751
• Log P: -1.1536701
• Molar Refractivity: 58.0427 cm^3
• Polarizability: 18.048126 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.486

Product Information

• Purity: 95%