1-[2-(ethanesulfonyl)ethyl]-1H-pyrazol-4-amine

• ChemBase ID: 277392
• Molecular Formular: C7H13N3O2S
• Molecular Mass: 203.26202
• Monoisotopic Mass: 203.07284767
• SMILES: S(=O)(=O)(CCn1ncc(c1)N)CC
• Canonical SMILES: CCS(=O)(=O)CCn1ncc(c1)N
• InChI: InChI=1S/C7H13N3O2S/c1-2-13(11,12)4-3-10-6-7(8)5-9-10/h5-6H,2-4,8H2,1H3
• InChIKey: BMKZZDBTCCMFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethanesulfonyl)ethyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[2-(ethanesulfonyl)ethyl]pyrazol-4-amine
• Synonyms: 1-[2-(ethanesulfonyl)ethyl]-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD12066579
• PubChem SID: 164333302
• PubChem CID: 43807774

CALCULATED PROPERTIES

• Log P: -1.2391304
• Molar Refractivity: 62.3948 cm^3
• Polarizability: 19.87988 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2391684
• LogD (pH = 7.4): -1.2391309

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.082

Product Information

• Purity: 95%