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

• ChemBase ID: 285905
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: c1(c(n[nH]c1)N)SC
• Canonical SMILES: CSc1c[nH]nc1N
• InChI: InChI=1S/C4H7N3S/c1-8-3-2-6-7-4(3)5/h2H,1H3,(H3,5,6,7)
• InChIKey: MHSNHSVOPUBWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14616205
• PubChem SID: 180671436
• PubChem CID: 71685615

CALCULATED PROPERTIES

• Acid pKa: 16.115595
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.66800356
• LogD (pH = 7.4): 0.6711384
• Log P: 0.6711785
• Molar Refractivity: 37.5182 cm^3
• Polarizability: 13.172972 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%