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

• ChemBase ID: 59142
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: n1cc(cn1C(C(=O)NN)CC)C
• Canonical SMILES: CCC(n1cc(cn1)C)C(=O)NN
• InChI: InChI=1S/C8H14N4O/c1-3-7(8(13)11-9)12-5-6(2)4-10-12/h4-5,7H,3,9H2,1-2H3,(H,11,13)
• InChIKey: KCPIQZGFVRVTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064560
• PubChem SID: 162063905
• PubChem CID: 51342169

CALCULATED PROPERTIES

• Acid pKa: 12.3934355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37705177
• LogD (pH = 7.4): 0.38033268
• Log P: 0.3803789
• Molar Refractivity: 61.4114 cm^3
• Polarizability: 18.920736 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false