N-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-2-chloroacetamide

• ChemBase ID: 82332
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: n1c(c2ccc(cc2)C(C)(C)C)cc([nH]1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1[nH]nc(c1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H18ClN3O/c1-15(2,3)11-6-4-10(5-7-11)12-8-13(19-18-12)17-14(20)9-16/h4-8H,9H2,1-3H3,(H2,17,18,19,20)
• InChIKey: VBMZNENGXUNEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[5-(4-tert-butylphenyl)-2H-pyrazol-3-yl]-2-chloroacetamide
• Synonyms: N1-{3-[4-(tert-butyl)phenyl]-1H-pyrazol-5-yl}-2-chloroacetamide

Database IDs

• MDL Number: MFCD00122857
• PubChem SID: 162069451
• PubChem CID: 2778387

CALCULATED PROPERTIES

• Acid pKa: 12.605617
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.719793
• LogD (pH = 7.4): 3.719903
• Log P: 3.719907
• Molar Refractivity: 82.045 cm^3
• Polarizability: 32.066006 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true