1,3-dimethyl-1H-pyrazole

• ChemBase ID: 22458
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: c1(C)nn(cc1)C
• Canonical SMILES: Cc1ccn(n1)C
• InChI: InChI=1S/C5H8N2/c1-5-3-4-7(2)6-5/h3-4H,1-2H3
• InChIKey: NODLZCJDRXTSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1,3-dimethylpyrazole
• Synonyms: 1,3-Dimethylpyrazole; 1,3-Dimethyl-1H-pyrazole

Database IDs

• CAS Number: 698-48-4; 694-48-4
• MDL Number: MFCD00036665
• PubChem SID: 160985765
• PubChem CID: 79096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5313042
• LogD (pH = 7.4): 0.5324613
• Log P: 0.53247607
• Molar Refractivity: 39.5529 cm^3
• Polarizability: 10.655246 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%