5-[(4-bromo-3-nitro-1H-pyrazol-1-yl)methyl]furan-2-carbohydrazide

• ChemBase ID: 27324
• Molecular Formular: C9H8BrN5O4
• Molecular Mass: 330.09492
• Monoisotopic Mass: 328.97596576
• SMILES: c1(c(cn(n1)Cc1oc(C(=O)NN)cc1)Br)[N+](=O)[O-]
• Canonical SMILES: NNC(=O)c1ccc(o1)Cn1cc(c(n1)[N+](=O)[O-])Br
• InChI: InChI=1S/C9H8BrN5O4/c10-6-4-14(13-8(6)15(17)18)3-5-1-2-7(19-5)9(16)12-11/h1-2,4H,3,11H2,(H,12,16)
• InChIKey: UWUKFRMSCYSMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromo-3-nitro-1H-pyrazol-1-yl)methyl]furan-2-carbohydrazide
• IUPAC Traditional name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbohydrazide
• Synonyms: 5-[(4-Bromo-3-nitro-1H-pyrazol-1-yl)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD02253821
• PubChem SID: 160990631
• PubChem CID: 1231823

CALCULATED PROPERTIES

• Acid pKa: 13.64396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9626705
• LogD (pH = 7.4): 0.963179
• Log P: 0.9631857
• Molar Refractivity: 80.6659 cm^3
• Polarizability: 24.857399 Å^3
• Polar Surface Area: 131.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false