N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-chloroacetamide

• ChemBase ID: 231588
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: c1(n(nc(c1)C(C)(C)C)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C15H18ClN3O/c1-15(2,3)12-9-13(17-14(20)10-16)19(18-12)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,17,20)
• InChIKey: LJYKWBIMPOHGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(5-tert-butyl-2-phenylpyrazol-3-yl)-2-chloroacetamide
• Synonyms: N-(5-tert-Butyl-2-phenyl-2H-pyrazol-3-yl)-2-chloro-acetamide

Database IDs

• MDL Number: MFCD03984458
• PubChem SID: 164287498
• PubChem CID: 2369639

CALCULATED PROPERTIES

• Acid pKa: 12.843795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.854186
• LogD (pH = 7.4): 3.854313
• Log P: 3.854316
• Molar Refractivity: 81.5831 cm^3
• Polarizability: 31.388054 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.831

Product Information

• Purity: 95%