2-(4-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 59136
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: n1cc(cn1C(C(=O)N)C)C
• Canonical SMILES: CC(n1cc(cn1)C)C(=O)N
• InChI: InChI=1S/C7H11N3O/c1-5-3-9-10(4-5)6(2)7(8)11/h3-4,6H,1-2H3,(H2,8,11)
• InChIKey: OBQVWMOUOSWTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: 2-(4-methylpyrazol-1-yl)propanamide
• Synonyms: 2-(4-Methyl-1H-pyrazol-1-yl)propanamide

Database IDs

• MDL Number: MFCD17245278
• PubChem SID: 162063899
• PubChem CID: 51342167

CALCULATED PROPERTIES

• Acid pKa: 15.671626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15423593
• LogD (pH = 7.4): 0.15433098
• Log P: 0.1543322
• Molar Refractivity: 52.4033 cm^3
• Polarizability: 15.654925 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false