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

• ChemBase ID: 27330
• Molecular Formular: C5H7IN4O
• Molecular Mass: 266.03975
• Monoisotopic Mass: 265.96645886
• SMILES: c1(c(cn(n1)C)I)C(=O)NN
• Canonical SMILES: Cn1cc(c(n1)C(=O)NN)I
• InChI: InChI=1S/C5H7IN4O/c1-10-2-3(6)4(9-10)5(11)8-7/h2H,7H2,1H3,(H,8,11)
• InChIKey: VCYHJTNZWXLRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-methyl-1H-pyrazole-3-carbohydrazide
• IUPAC Traditional name: 4-iodo-1-methylpyrazole-3-carbohydrazide
• Synonyms: 4-Iodo-1-methyl-1H-pyrazole-3-carbohydrazide

Database IDs

• MDL Number: MFCD00466328
• PubChem SID: 160990637
• PubChem CID: 5186286

CALCULATED PROPERTIES

• Acid pKa: 10.964617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26956967
• LogD (pH = 7.4): 0.2699542
• Log P: 0.27006528
• Molar Refractivity: 61.5144 cm^3
• Polarizability: 18.681917 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false