3-[3-(methylsulfanyl)phenyl]-1H-pyrazol-5-amine

• ChemBase ID: 808903
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: Nc1[nH]nc(c1)c1cc(ccc1)SC
• Canonical SMILES: CSc1cccc(c1)c1n[nH]c(c1)N
• InChI: InChI=1S/C10H11N3S/c1-14-8-4-2-3-7(5-8)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)
• InChIKey: BDIXVVVJXIHFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(methylsulfanyl)phenyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[3-(methylsulfanyl)phenyl]-2H-pyrazol-3-amine
• Synonyms: 5-(3-METHYLSULFANYL-PHENYL)-2H-PYRAZOL-3-YLAMINE

CALCULATED PROPERTIES

• Acid pKa: 14.271347
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1944985
• LogD (pH = 7.4): 2.1990294
• Log P: 2.1990876
• Molar Refractivity: 61.2222 cm^3
• Polarizability: 24.133139 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%