4-bromo-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 57855
• Molecular Formular: C4H5BrN4O
• Molecular Mass: 205.0127
• Monoisotopic Mass: 203.9646728
• SMILES: [nH]1c(c(cn1)Br)C(=O)NN
• Canonical SMILES: NNC(=O)c1c(Br)cn[nH]1
• InChI: InChI=1S/C4H5BrN4O/c5-2-1-7-9-3(2)4(10)8-6/h1H,6H2,(H,7,9)(H,8,10)
• InChIKey: NXJOKWGPTXRZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 4-bromo-2H-pyrazole-3-carbohydrazide
• Synonyms: 4-Bromo-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD00466310
• PubChem SID: 162062618
• PubChem CID: 7147493

CALCULATED PROPERTIES

• Acid pKa: 7.962524
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4818639
• LogD (pH = 7.4): -0.58188117
• Log P: -0.47965184
• Molar Refractivity: 40.8082 cm^3
• Polarizability: 14.586122 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