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

• ChemBase ID: 33214
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: n1(nc(cc1C)C)CC(=O)NN
• Canonical SMILES: Cc1cc(nn1CC(=O)NN)C
• InChI: InChI=1S/C7H12N4O/c1-5-3-6(2)11(10-5)4-7(12)9-8/h3H,4,8H2,1-2H3,(H,9,12)
• InChIKey: CIUXPFMOQYTDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64019-58-5
• MDL Number: MFCD03001656
• PubChem SID: 160996521
• PubChem CID: 821228

CALCULATED PROPERTIES

• Acid pKa: 12.311737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89919424
• LogD (pH = 7.4): -0.89347595
• Log P: -0.8933976
• Molar Refractivity: 57.0935 cm^3
• Polarizability: 17.010406 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): -0.711

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%