4-(ethanesulfonyl)-1H-pyrazol-3-amine

• ChemBase ID: 237066
• Molecular Formular: C5H9N3O2S
• Molecular Mass: 175.20886
• Monoisotopic Mass: 175.04154754
• SMILES: c1(S(=O)(=O)CC)c(n[nH]c1)N
• Canonical SMILES: CCS(=O)(=O)c1c[nH]nc1N
• InChI: InChI=1S/C5H9N3O2S/c1-2-11(9,10)4-3-7-8-5(4)6/h3H,2H2,1H3,(H3,6,7,8)
• InChIKey: STGPZUQICZOXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-(ethanesulfonyl)-1H-pyrazol-3-amine
• Synonyms: 4-(ethylsulfonyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD22391922
• PubChem SID: 164292976
• PubChem CID: 71755850

CALCULATED PROPERTIES

• Acid pKa: 11.985285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6081494
• LogD (pH = 7.4): -0.60774934
• Log P: -0.6077329
• Molar Refractivity: 43.4285 cm^3
• Polarizability: 16.206112 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.177

Product Information

• Purity: 95%