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

• ChemBase ID: 58525
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n1(c(c(c(n1)C)C)C)C(C)C(=O)NN
• Canonical SMILES: NNC(=O)C(n1nc(c(c1C)C)C)C
• InChI: InChI=1S/C9H16N4O/c1-5-6(2)12-13(7(5)3)8(4)9(14)11-10/h8H,10H2,1-4H3,(H,11,14)
• InChIKey: DMYVGBHQQYKTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146491
• PubChem SID: 162063288
• PubChem CID: 46318344

CALCULATED PROPERTIES

• Acid pKa: 12.493454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18344949
• LogD (pH = 7.4): 0.18871726
• Log P: 0.188788
• Molar Refractivity: 66.6286 cm^3
• Polarizability: 20.600403 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false