1-[2-(ethanesulfonyl)ethyl]-1H-pyrazol-3-amine

• ChemBase ID: 277294
• Molecular Formular: C7H13N3O2S
• Molecular Mass: 203.26202
• Monoisotopic Mass: 203.07284767
• SMILES: S(=O)(=O)(CCn1nc(cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)CCn1ccc(n1)N
• InChI: InChI=1S/C7H13N3O2S/c1-2-13(11,12)6-5-10-4-3-7(8)9-10/h3-4H,2,5-6H2,1H3,(H2,8,9)
• InChIKey: OWAKCMBDGVEGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12149356
• PubChem SID: 164333204
• PubChem CID: 54594595

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6510591
• LogD (pH = 7.4): -0.6447538
• Log P: -0.6446729
• Molar Refractivity: 62.7083 cm^3
• Polarizability: 19.872211 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): -0.957

Product Information

• Purity: 95%