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

• ChemBase ID: 245388
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: n1(nc(c(c1C)C=O)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nc(c(c1C)C=O)C
• InChI: InChI=1S/C10H14N2O3/c1-4-15-10(14)5-12-8(3)9(6-13)7(2)11-12/h6H,4-5H2,1-3H3
• InChIKey: UWZMNYIYHNRFIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12103635
• PubChem SID: 164301298
• PubChem CID: 43647251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42468083
• LogD (pH = 7.4): 0.42521816
• Log P: 0.42522502
• Molar Refractivity: 66.8889 cm^3
• Polarizability: 20.754286 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%