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

• ChemBase ID: 33396
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(ncc(c1)C)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C9H14N2O2/c1-4-13-9(12)8(3)11-6-7(2)5-10-11/h5-6,8H,4H2,1-3H3
• InChIKey: CWAYDMJIOQEYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967322
• PubChem SID: 160996703
• PubChem CID: 17024854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4638828
• LogD (pH = 7.4): 1.4639757
• Log P: 1.4639769
• Molar Refractivity: 60.0988 cm^3
• Polarizability: 18.892586 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