3-hydroxy-1-methyl-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 101608
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: c1(n(nc(c1)O)C)C(=O)NN
• Canonical SMILES: Cn1nc(cc1C(=O)NN)O
• InChI: InChI=1S/C5H8N4O2/c1-9-3(5(11)7-6)2-4(10)8-9/h2H,6H2,1H3,(H,7,11)(H,8,10)
• InChIKey: VUPZUFCFYRSPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-methyl-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-hydroxy-2-methylpyrazole-3-carbohydrazide
• Synonyms: 3-hydroxy-1-methyl-1H-pyrazole-5-carbohydrazide

Database IDs

• CAS Number: 844891-24-3
• MDL Number: MFCD01935378
• PubChem SID: 162088532
• PubChem CID: 2818541

CALCULATED PROPERTIES

• Acid pKa: 7.5224075
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8386426
• LogD (pH = 7.4): -1.0708745
• Log P: -0.8338362
• Molar Refractivity: 50.6958 cm^3
• Polarizability: 13.913806 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%