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

• ChemBase ID: 59143
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1cc(cn1C(C(=O)N)CC)C
• Canonical SMILES: CCC(n1ncc(c1)C)C(=O)N
• InChI: InChI=1S/C8H13N3O/c1-3-7(8(9)12)11-5-6(2)4-10-11/h4-5,7H,3H2,1-2H3,(H2,9,12)
• InChIKey: OZLKZWXHLAQFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09859266
• PubChem SID: 162063906
• PubChem CID: 25248325

CALCULATED PROPERTIES

• Acid pKa: 15.782819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6767589
• LogD (pH = 7.4): 0.6768534
• Log P: 0.6768546
• Molar Refractivity: 56.9273 cm^3
• Polarizability: 17.488121 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false