methyl 3-(1-benzyl-1H-pyrazol-4-yl)-3-oxopropanoate

• ChemBase ID: 62155
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C14H14N2O3/c1-19-14(18)7-13(17)12-8-15-16(10-12)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3
• InChIKey: LPDSLKLTWRQYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-benzyl-1H-pyrazol-4-yl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(1-benzylpyrazol-4-yl)-3-oxopropanoate
• Synonyms: 3-(1-Benzyl-1H-pyrazol-4-yl)-3-oxo-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143176
• PubChem SID: 162027894
• PubChem CID: 46949965

CALCULATED PROPERTIES

• Acid pKa: 10.297575
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7213258
• LogD (pH = 7.4): 1.7207997
• Log P: 1.721349
• Molar Refractivity: 81.09 cm^3
• Polarizability: 26.6958 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false