methyl 5-(4-chloro-1H-pyrazol-1-yl)-4-methyl-3-oxopentanoate

• ChemBase ID: 61995
• Molecular Formular: C10H13ClN2O3
• Molecular Mass: 244.67482
• Monoisotopic Mass: 244.06146997
• SMILES: n1(ncc(c1)Cl)CC(C(=O)CC(=O)OC)C
• Canonical SMILES: CC(C(=O)CC(=O)OC)Cn1cc(cn1)Cl
• InChI: InChI=1S/C10H13ClN2O3/c1-7(9(14)3-10(15)16-2)5-13-6-8(11)4-12-13/h4,6-7H,3,5H2,1-2H3
• InChIKey: UGUCOOVLZFQBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-chloro-1H-pyrazol-1-yl)-4-methyl-3-oxopentanoate
• IUPAC Traditional name: methyl 5-(4-chloropyrazol-1-yl)-4-methyl-3-oxopentanoate
• Synonyms: 5-(4-Chloro-pyrazol-1-yl)-4-methyl-3-oxo-pentanoic acid methyl ester

Database IDs

• MDL Number: MFCD15143173
• PubChem SID: 162027734
• PubChem CID: 46949962

CALCULATED PROPERTIES

• Acid pKa: 10.5995655
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8641961
• LogD (pH = 7.4): 1.86394
• Log P: 1.630881
• Molar Refractivity: 69.789 cm^3
• Polarizability: 22.885757 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