4-iodo-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 57856
• Molecular Formular: C4H5IN4O
• Molecular Mass: 252.01317
• Monoisotopic Mass: 251.9508088
• SMILES: [nH]1c(c(cn1)I)C(=O)NN
• Canonical SMILES: NNC(=O)c1c(I)cn[nH]1
• InChI: InChI=1S/C4H5IN4O/c5-2-1-7-9-3(2)4(10)8-6/h1H,6H2,(H,7,9)(H,8,10)
• InChIKey: OPDJNLXKTZTTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 4-iodo-2H-pyrazole-3-carbohydrazide
• Synonyms: 4-Iodo-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD00605167
• PubChem SID: 162062619
• PubChem CID: 7147495

CALCULATED PROPERTIES

• Acid pKa: 8.023365
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.32148847
• LogD (pH = 7.4): -0.40968814
• Log P: -0.31945997
• Molar Refractivity: 46.5479 cm^3
• Polarizability: 16.978113 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false