2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide

• ChemBase ID: 27325
• Molecular Formular: C7H11BrN4O
• Molecular Mass: 247.09244
• Monoisotopic Mass: 246.01162299
• SMILES: n1(nc(c(c1C)Br)C)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C7H11BrN4O/c1-4-7(8)5(2)12(11-4)3-6(13)10-9/h3,9H2,1-2H3,(H,10,13)
• InChIKey: CIJCDTVASLBRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetohydrazide
• Synonyms: 2-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)-acetohydrazide

Database IDs

• CAS Number: 175137-56-1
• MDL Number: MFCD00173770
• PubChem SID: 160990632
• PubChem CID: 604525

CALCULATED PROPERTIES

• Acid pKa: 11.348157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12857738
• LogD (pH = 7.4): -0.124740556
• Log P: -0.12464501
• Molar Refractivity: 64.7163 cm^3
• Polarizability: 19.982876 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