ethyl 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 58526
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: n1(c(c(c(n1)C)CC)C)C(C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(n1nc(c(c1C)CC)C)C
• InChI: InChI=1S/C12H20N2O2/c1-6-11-8(3)13-14(9(11)4)10(5)12(15)16-7-2/h10H,6-7H2,1-5H3
• InChIKey: YTGIDAVTNPREAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)propanoate
• Synonyms: Ethyl 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-propanoate

Database IDs

• MDL Number: MFCD15146492
• PubChem SID: 162063289
• PubChem CID: 46318345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2375128
• LogD (pH = 7.4): 2.2394521
• Log P: 2.239477
• Molar Refractivity: 74.441 cm^3
• Polarizability: 24.243444 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false