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

• ChemBase ID: 253891
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: c1(c(n(nc1C)c1ccccc1)C)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C14H16ClN3O/c1-9(15)14(19)16-13-10(2)17-18(11(13)3)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,16,19)
• InChIKey: JITVRYVZPHFBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705558
• PubChem SID: 164309801
• PubChem CID: 47002122

CALCULATED PROPERTIES

• Acid pKa: 11.3008795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7335143
• LogD (pH = 7.4): 2.7337587
• Log P: 2.7338142
• Molar Refractivity: 78.271 cm^3
• Polarizability: 29.472994 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.002

Product Information

• Purity: 95%