methyl 3-oxo-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]propanoate

• ChemBase ID: 62161
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(cn(nc1)C(C)C)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C10H14N2O3/c1-7(2)12-6-8(5-11-12)9(13)4-10(14)15-3/h5-7H,4H2,1-3H3
• InChIKey: UXGOBLVKVMSBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]propanoate
• IUPAC Traditional name: methyl 3-(1-isopropylpyrazol-4-yl)-3-oxopropanoate
• Synonyms: 3-(1-Isopropyl-1H-pyrazol-4-yl)-3-oxo-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143174
• PubChem SID: 162027900
• PubChem CID: 46949963

CALCULATED PROPERTIES

• Acid pKa: 10.3001175
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77023494
• LogD (pH = 7.4): 0.76971275
• Log P: 0.77025884
• Molar Refractivity: 65.6448 cm^3
• Polarizability: 20.828339 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false