4-ethyl-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 57578
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: [nH]1c(c(c(n1)C)CC)C
• Canonical SMILES: CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H12N2/c1-4-7-5(2)8-9-6(7)3/h4H2,1-3H3,(H,8,9)
• InChIKey: MGSZBMLUKBKFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-ethyl-3,5-dimethyl-1H-pyrazole; 4-ethyl-3,5-dimethyl-2H-pyrazole
• Synonyms: 4-Ethyl-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 7554-67-8
• MDL Number: MFCD01846212
• PubChem SID: 162062341
• PubChem CID: 572877

CALCULATED PROPERTIES

• Acid pKa: 16.455814
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5625724
• LogD (pH = 7.4): 1.5663036
• Log P: 1.5663514
• Molar Refractivity: 39.1288 cm^3
• Polarizability: 14.2626 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false