2-(3,5-dimethyl-1H-pyrazol-4-yl)acetohydrazide

• ChemBase ID: 60304
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: [nH]1c(c(c(n1)C)CC(=O)NN)C
• Canonical SMILES: NNC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H12N4O/c1-4-6(3-7(12)9-8)5(2)11-10-4/h3,8H2,1-2H3,(H,9,12)(H,10,11)
• InChIKey: YSISNFFQXXEYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetohydrazide
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetohydrazide
• Synonyms: 2-(3,5-Dimethyl-1H-pyrazol-4-yl)acetohydrazide

Database IDs

• CAS Number: 934172-53-9
• MDL Number: MFCD00995897
• PubChem SID: 162026045
• PubChem CID: 43236691

CALCULATED PROPERTIES

• Acid pKa: 12.497659
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.86215794
• LogD (pH = 7.4): -0.8573732
• Log P: -0.85730875
• Molar Refractivity: 47.1005 cm^3
• Polarizability: 17.008629 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false