2-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyrazine

• ChemBase ID: 263622
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: n1(c2nc(Cl)cnc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cncc(n1)Cl
• InChI: InChI=1S/C9H9ClN4/c1-6-3-7(2)14(13-6)9-5-11-4-8(10)12-9/h3-5H,1-2H3
• InChIKey: AKLLGGYKLKOWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyrazine
• IUPAC Traditional name: 2-chloro-6-(3,5-dimethylpyrazol-1-yl)pyrazine
• Synonyms: 2-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyrazine

Database IDs

• MDL Number: MFCD11621999
• PubChem SID: 164319532
• PubChem CID: 43260433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3725069
• LogD (pH = 7.4): 1.37332
• Log P: 1.3733304
• Molar Refractivity: 56.0267 cm^3
• Polarizability: 20.459305 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.43

Product Information

• Purity: 95%