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

• ChemBase ID: 237065
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: c1(c(n[nH]c1)N)SCC
• Canonical SMILES: CCSc1c[nH]nc1N
• InChI: InChI=1S/C5H9N3S/c1-2-9-4-3-7-8-5(4)6/h3H,2H2,1H3,(H3,6,7,8)
• InChIKey: BJGCUVZUAPYSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14616181
• PubChem SID: 164292975
• PubChem CID: 71685613

CALCULATED PROPERTIES

• Acid pKa: 16.081993
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9210596
• LogD (pH = 7.4): 0.9241687
• Log P: 0.9242085
• Molar Refractivity: 42.316 cm^3
• Polarizability: 15.008845 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.003

Product Information

• Purity: 95%