ethyl 2-(4-methyl-1H-pyrazol-1-yl)acetate

• ChemBase ID: 59131
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1cc(cn1CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C8H12N2O2/c1-3-12-8(11)6-10-5-7(2)4-9-10/h4-5H,3,6H2,1-2H3
• InChIKey: MDLOOZLDNTYMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methyl-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-methylpyrazol-1-yl)acetate
• Synonyms: Ethyl (4-methyl-1H-pyrazol-1-yl)acetate

Database IDs

• CAS Number: 1179961-81-9
• MDL Number: MFCD12763854
• PubChem SID: 162063894
• PubChem CID: 17854463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.89511216
• LogD (pH = 7.4): 0.89521134
• Log P: 0.8952126
• Molar Refractivity: 55.6049 cm^3
• Polarizability: 17.060656 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false