3-ethyl-4-methyl-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 60274
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: c1([nH]nc(c1C)CC)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C7H12N4O/c1-3-5-4(2)6(11-10-5)7(12)9-8/h3,8H2,1-2H3,(H,9,12)(H,10,11)
• InChIKey: BSTFPJHWBDXBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-ethyl-4-methyl-2H-pyrazole-3-carbohydrazide
• Synonyms: 3-Ethyl-4-methyl-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD01910457
• PubChem SID: 162026015
• PubChem CID: 24016350

CALCULATED PROPERTIES

• Acid pKa: 13.257342
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.09581951
• LogD (pH = 7.4): 0.09690844
• Log P: 0.09692294
• Molar Refractivity: 47.445 cm^3
• Polarizability: 16.812246 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