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

• ChemBase ID: 58602
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: c1c(c(nn1CC)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C7H12N4O/c1-3-11-4-6(5(2)10-11)7(12)9-8/h4H,3,8H2,1-2H3,(H,9,12)
• InChIKey: XVABQBAMZSUCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1177272-66-0
• MDL Number: MFCD12030797
• PubChem SID: 162063365
• PubChem CID: 46318394

CALCULATED PROPERTIES

• Acid pKa: 12.939193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.55735147
• LogD (pH = 7.4): -0.5565626
• Log P: -0.5565514
• Molar Refractivity: 57.864 cm^3
• Polarizability: 16.807314 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false