methyl 3-oxo-3-[3-(propan-2-yl)-1H-pyrazol-5-yl]propanoate

• ChemBase ID: 62523
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C10H14N2O3/c1-6(2)7-4-8(12-11-7)9(13)5-10(14)15-3/h4,6H,5H2,1-3H3,(H,11,12)
• InChIKey: OULXTSFDCAUNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-[3-(propan-2-yl)-1H-pyrazol-5-yl]propanoate
• IUPAC Traditional name: methyl 3-(5-isopropyl-2H-pyrazol-3-yl)-3-oxopropanoate
• Synonyms: 3-(5-Isopropyl-2H-pyrazol-3-yl)-3-oxo-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143145
• PubChem SID: 162028262
• PubChem CID: 46949935

CALCULATED PROPERTIES

• Acid pKa: 9.852389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1679906
• LogD (pH = 7.4): 1.1665924
• Log P: 1.1680932
• Molar Refractivity: 54.9318 cm^3
• Polarizability: 20.830074 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false