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

• ChemBase ID: 27158
• Molecular Formular: C9H9BrN4O2
• Molecular Mass: 285.09736
• Monoisotopic Mass: 283.99088755
• SMILES: n1(ncc(c1)Br)Cc1oc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(o1)Cn1cc(cn1)Br
• InChI: InChI=1S/C9H9BrN4O2/c10-6-3-12-14(4-6)5-7-1-2-8(16-7)9(15)13-11/h1-4H,5,11H2,(H,13,15)
• InChIKey: ISHGXMALNZXARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02055805
• PubChem SID: 160990465
• PubChem CID: 840891

CALCULATED PROPERTIES

• Acid pKa: 13.648194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4282079
• LogD (pH = 7.4): 0.428737
• Log P: 0.428744
• Molar Refractivity: 73.0277 cm^3
• Polarizability: 22.699898 Å^3
• Polar Surface Area: 86.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false