1-methyl-4-[(1-methyl-1H-pyrazol-4-yl)disulfanyl]-1H-pyrazole

• ChemBase ID: 263787
• Molecular Formular: C8H10N4S2
• Molecular Mass: 226.3218
• Monoisotopic Mass: 226.03468834
• SMILES: c1(cn(nc1)C)SSc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)SSc1cnn(c1)C
• InChI: InChI=1S/C8H10N4S2/c1-11-5-7(3-9-11)13-14-8-4-10-12(2)6-8/h3-6H,1-2H3
• InChIKey: YLIDEBOMCPFKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(1-methyl-1H-pyrazol-4-yl)disulfanyl]-1H-pyrazole
• IUPAC Traditional name: 1-methyl-4-[(1-methylpyrazol-4-yl)disulfanyl]pyrazole
• Synonyms: 1-methyl-4-[(1-methyl-1H-pyrazol-4-yl)disulfanyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD13196168
• PubChem SID: 164319697
• PubChem CID: 45792420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4294164
• LogD (pH = 7.4): 1.4294645
• Log P: 1.429465
• Molar Refractivity: 80.267 cm^3
• Polarizability: 23.199762 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%