1,5-dimethyl-1H-pyrazole

• ChemBase ID: 22459
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: n1(nccc1C)C
• Canonical SMILES: Cn1nccc1C
• InChI: InChI=1S/C5H8N2/c1-5-3-4-6-7(5)2/h3-4H,1-2H3
• InChIKey: LSZQMSSIUQNTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1,5-dimethylpyrazole
• Synonyms: 1,5-Dimethyl-1H-pyrazole; 1,5-Dimethylpyrazole

Database IDs

• CAS Number: 694-31-5
• MDL Number: MFCD01646129
• PubChem SID: 160985766
• PubChem CID: 136502

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.60025156
• LogD (pH = 7.4): 0.60066193
• Log P: 0.6006672
• Molar Refractivity: 40.1111 cm^3
• Polarizability: 10.656567 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.526

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%