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

• ChemBase ID: 265618
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(c([nH]nc1C)C)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C10H16N2O2/c1-5-14-10(13)6(2)9-7(3)11-12-8(9)4/h6H,5H2,1-4H3,(H,11,12)
• InChIKey: BIILYNFNLSDQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705806
• PubChem SID: 164321528
• PubChem CID: 47002468

CALCULATED PROPERTIES

• Acid pKa: 14.069604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2888802
• LogD (pH = 7.4): 1.2917609
• Log P: 1.2917979
• Molar Refractivity: 54.8864 cm^3
• Polarizability: 20.64551 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.195

Product Information

• Purity: 95%