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

• ChemBase ID: 57816
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: n1(c(c(c(n1)C)C)C)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C8H14N4O/c1-5-6(2)11-12(7(5)3)4-8(13)10-9/h4,9H2,1-3H3,(H,10,13)
• InChIKey: ICLSZONXTRREMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1177340-00-9
• MDL Number: MFCD12030817
• PubChem SID: 162062579
• PubChem CID: 45791252

CALCULATED PROPERTIES

• Acid pKa: 12.449903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3855037
• LogD (pH = 7.4): -0.38004974
• Log P: -0.37997624
• Molar Refractivity: 62.1347 cm^3
• Polarizability: 18.767118 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