methyl 2-(1-tert-butyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetate

• ChemBase ID: 249262
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: n1(c(=O)cc([nH]1)CC(=O)OC)C(C)(C)C
• Canonical SMILES: COC(=O)Cc1[nH]n(c(=O)c1)C(C)(C)C
• InChI: InChI=1S/C10H16N2O3/c1-10(2,3)12-8(13)5-7(11-12)6-9(14)15-4/h5,11H,6H2,1-4H3
• InChIKey: OJKQGTMDYKLRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-tert-butyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetate
• IUPAC Traditional name: methyl 2-(1-tert-butyl-5-oxo-2H-pyrazol-3-yl)acetate
• Synonyms: methyl (1-tert-butyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetate

Database IDs

• MDL Number: MFCD06655652
• PubChem SID: 164305172
• PubChem CID: 4962222

CALCULATED PROPERTIES

• Acid pKa: 7.6544623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1741099
• LogD (pH = 7.4): -0.001033571
• Log P: 0.17696111
• Molar Refractivity: 66.9675 cm^3
• Polarizability: 21.34085 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): -0.095

Product Information

• Purity: 95%