3-amino-1-methyl-5-(methylsulfanyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 813618
• Molecular Formular: C6H8N4S
• Molecular Mass: 168.21952
• Monoisotopic Mass: 168.04696728
• SMILES: n1(nc(c(c1SC)C#N)N)C
• Canonical SMILES: CSc1n(C)nc(c1C#N)N
• InChI: InChI=1S/C6H8N4S/c1-10-6(11-2)4(3-7)5(8)9-10/h1-2H3,(H2,8,9)
• InChIKey: BIQAGSSFDBPDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-5-(methylsulfanyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-1-methyl-5-(methylsulfanyl)pyrazole-4-carbonitrile
• Synonyms: 3-AMINO-1-METHYL-5-(METHYLTHIO)-1H-PYRAZOLE-4-CARBONITRILE

Database IDs

• CAS Number: 151291-05-3

CALCULATED PROPERTIES

• Acid pKa: 17.806265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7395021
• LogD (pH = 7.4): 0.74023247
• Log P: 0.74024177
• Molar Refractivity: 57.7091 cm^3
• Polarizability: 16.78675 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%