1,4-dimethyl-1H-pyrazole

• ChemBase ID: 69990
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: n1(ncc(c1)C)C
• Canonical SMILES: Cc1cnn(c1)C
• InChI: InChI=1S/C5H8N2/c1-5-3-6-7(2)4-5/h3-4H,1-2H3
• InChIKey: SZQCPPRPWDXLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1,4-dimethylpyrazole
• Synonyms: 1,4-Dimethylpyrazole

Database IDs

• CAS Number: 1072-68-0
• MDL Number: MFCD01075158
• PubChem SID: 162035715
• PubChem CID: 136836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.914394
• LogD (pH = 7.4): 0.91452557
• Log P: 0.91452724
• Molar Refractivity: 40.0026 cm^3
• Polarizability: 10.657912 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%