2-(trimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 58524
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1(c(c(c(n1)C)C)C)C(C)C(=O)N
• Canonical SMILES: CC(n1nc(c(c1C)C)C)C(=O)N
• InChI: InChI=1S/C9H15N3O/c1-5-6(2)11-12(7(5)3)8(4)9(10)13/h8H,1-4H3,(H2,10,13)
• InChIKey: UNWAZDFLJQPQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: 2-(trimethylpyrazol-1-yl)propanamide
• Synonyms: 2-(3,4,5-Trimethyl-1H-pyrazol-1-yl)propanamide

Database IDs

• MDL Number: MFCD15146490
• PubChem SID: 162063287
• PubChem CID: 46318343

CALCULATED PROPERTIES

• Acid pKa: 15.893305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48315725
• LogD (pH = 7.4): 0.48523712
• Log P: 0.4852637
• Molar Refractivity: 62.1445 cm^3
• Polarizability: 19.16819 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