4-bromo-5-methyl-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 42296
• Molecular Formular: C5H7BrN4O
• Molecular Mass: 219.03928
• Monoisotopic Mass: 217.98032286
• SMILES: c1(n[nH]c(c1Br)C)C(=O)NN
• Canonical SMILES: Cc1c(Br)c(n[nH]1)C(=O)NN
• InChI: InChI=1S/C5H7BrN4O/c1-2-3(6)4(10-9-2)5(11)8-7/h7H2,1H3,(H,8,11)(H,9,10)
• InChIKey: DLYFJKYYCUQRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1043909-04-1
• MDL Number: MFCD08056670
• PubChem SID: 162047059
• PubChem CID: 3735692

CALCULATED PROPERTIES

• Acid pKa: 10.870083
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.18525256
• LogD (pH = 7.4): 0.18561701
• Log P: 0.18575868
• Molar Refractivity: 45.7084 cm^3
• Polarizability: 16.29666 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 237 °C; 234-237°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%