3-tert-butyl-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 28391
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: c1(cc(n[nH]1)C(C)(C)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C8H14N4O/c1-8(2,3)6-4-5(11-12-6)7(13)10-9/h4H,9H2,1-3H3,(H,10,13)(H,11,12)
• InChIKey: ZJFRMJHBYDBUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-tert-butyl-2H-pyrazole-3-carbohydrazide
• Synonyms: 3-tert-Butyl-1H-pyrazole-5-carbohydrazide; 3-(tert-Butyl)-1H-pyrazole-5-carboxylic acid hydrazide; 3-(tert-Butyl)-1H-pyrazole-5-carbohydrazide

Database IDs

• CAS Number: 262292-02-4
• MDL Number: MFCD00619318
• PubChem SID: 160991698
• PubChem CID: 718956

CALCULATED PROPERTIES

• Acid pKa: 9.550595
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.68152606
• LogD (pH = 7.4): 0.6795058
• Log P: 0.68250215
• Molar Refractivity: 51.4793 cm^3
• Polarizability: 18.715445 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.663

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%