2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide

• ChemBase ID: 278401
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: C(=O)(Nc1c[nH]nc1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1c[nH]nc1
• InChI: InChI=1S/C8H13N3O/c1-8(2,3)7(12)11-6-4-9-10-5-6/h4-5H,1-3H3,(H,9,10)(H,11,12)
• InChIKey: WXFHEDFZTXXXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide
• Synonyms: 2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide

Database IDs

• MDL Number: MFCD12194744
• PubChem SID: 164334311
• PubChem CID: 20784714

CALCULATED PROPERTIES

• Acid pKa: 11.700183
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3146458
• LogD (pH = 7.4): 1.3146555
• Log P: 1.3146766
• Molar Refractivity: 48.3108 cm^3
• Polarizability: 17.554626 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%