3,4,5-trimethyl-1H-pyrazole

• ChemBase ID: 33720
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: n1[nH]c(c(c1C)C)C
• Canonical SMILES: Cc1[nH]nc(c1C)C
• InChI: InChI=1S/C6H10N2/c1-4-5(2)7-8-6(4)3/h1-3H3,(H,7,8)
• InChIKey: HUVAAOZUPLEYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethyl-1H-pyrazole
• IUPAC Traditional name: 3,4,5-trimethyl-1H-pyrazole
• Synonyms: 3,4,5-Trimethyl-1H-pyrazole; 3,4,5-Trimethyl-1H-pyrazole

Database IDs

• CAS Number: 5519-42-6
• MDL Number: MFCD00040246
• PubChem SID: 160997027
• PubChem CID: 138528

CALCULATED PROPERTIES

• Acid pKa: 16.568165
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.11783
• LogD (pH = 7.4): 1.1217327
• Log P: 1.1217827
• Molar Refractivity: 34.5278 cm^3
• Polarizability: 12.420765 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H10N2

DETAILS

Sigma Aldrich - CBR00071

Other Notes
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Legal Information
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