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

• ChemBase ID: 249877
• Molecular Formular: C6H8N4S
• Molecular Mass: 168.21952
• Monoisotopic Mass: 168.04696728
• SMILES: c1(c(n(nc1SC)C)N)C#N
• Canonical SMILES: CSc1nn(c(c1C#N)N)C
• InChI: InChI=1S/C6H8N4S/c1-10-5(8)4(3-7)6(9-10)11-2/h8H2,1-2H3
• InChIKey: PBHPVIUZRXBSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-3-(methylsulfanyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-methyl-3-(methylsulfanyl)pyrazole-4-carbonitrile
• Synonyms: 5-amino-1-methyl-3-(methylthio)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD07325335
• PubChem SID: 164305787
• PubChem CID: 4962764

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74012184
• LogD (pH = 7.4): 0.7402403
• Log P: 0.74024177
• Molar Refractivity: 57.7091 cm^3
• Polarizability: 16.800974 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.016

Product Information

• Purity: 95%