3-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 252719
• Molecular Formular: C14H16ClN3O2
• Molecular Mass: 293.74874
• Monoisotopic Mass: 293.09310445
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C14H16ClN3O2/c1-10-13(16-12(19)8-9-15)14(20)18(17(10)2)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,19)
• InChIKey: SIIXXURPQMSLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
• Synonyms: 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide

Database IDs

• MDL Number: MFCD01350227
• PubChem SID: 164308629
• PubChem CID: 4107000

CALCULATED PROPERTIES

• Acid pKa: 12.473275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92816955
• LogD (pH = 7.4): 0.9281665
• Log P: 0.9281697
• Molar Refractivity: 78.9381 cm^3
• Polarizability: 29.485804 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -0.529

Product Information

• Purity: 95%