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

• ChemBase ID: 260635
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: c1(n(nc(c1)C)C(C)(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1C(C)(C)C)C
• InChI: InChI=1S/C10H16ClN3O/c1-7-5-8(12-9(15)6-11)14(13-7)10(2,3)4/h5H,6H2,1-4H3,(H,12,15)
• InChIKey: SACKDXVGYVHUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-chloroacetamide
• Synonyms: N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD18785435
• PubChem SID: 164316545
• PubChem CID: 52908107

CALCULATED PROPERTIES

• Acid pKa: 13.117328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4502248
• LogD (pH = 7.4): 1.4507731
• Log P: 1.4507809
• Molar Refractivity: 72.228 cm^3
• Polarizability: 22.933834 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%