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

• ChemBase ID: 252752
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: n1(nc(c(c1C)NC(=O)CCCl)C)c1ccccc1
• Canonical SMILES: ClCCC(=O)Nc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C14H16ClN3O/c1-10-14(16-13(19)8-9-15)11(2)18(17-10)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,16,19)
• InChIKey: ZAJNVQNGNKNLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11786652
• PubChem SID: 164308662
• PubChem CID: 39869358

CALCULATED PROPERTIES

• Acid pKa: 11.756816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4017625
• LogD (pH = 7.4): 2.4020407
• Log P: 2.4020627
• Molar Refractivity: 78.4765 cm^3
• Polarizability: 29.469452 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.452

Product Information

• Purity: 95%