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

• ChemBase ID: 260527
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C10H16ClN3O/c1-10(2,3)7-5-8(14(4)13-7)12-9(15)6-11/h5H,6H2,1-4H3,(H,12,15)
• InChIKey: OPNAAOFHIMONBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(5-tert-butyl-2-methylpyrazol-3-yl)-2-chloroacetamide
• Synonyms: N-[(3E)-5-tert-butyl-2-methyl-2,3-dihydro-1H-pyrazol-3-ylidene]-2-chloroacetamide

Database IDs

• MDL Number: MFCD13195816
• PubChem SID: 164316437
• PubChem CID: 45791610

CALCULATED PROPERTIES

• Acid pKa: 13.16821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1960306
• LogD (pH = 7.4): 2.1963527
• Log P: 2.1963577
• Molar Refractivity: 72.1248 cm^3
• Polarizability: 22.933273 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.967

Product Information

• Purity: 95%