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

• ChemBase ID: 70223
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: [nH]1nc(cc1C)Br
• Canonical SMILES: Brc1n[nH]c(c1)C
• InChI: InChI=1S/C4H5BrN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)
• InChIKey: SVRPUGWCOWUQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-1H-pyrazole; 3-bromo-5-methyl-1H-pyrazole
• IUPAC Traditional name: 3-bromo-5-methyl-2H-pyrazole; 3-bromo-5-methyl-1H-pyrazole
• Synonyms: 5-Bromo-3-methyl-1H-pyrazole; 3-Bromo-5-methyl-1H-pyrazole

Database IDs

• CAS Number: 57097-81-1; 5744-68-3
• MDL Number: MFCD11215487
• PubChem SID: 162035946
• PubChem CID: 1201423

CALCULATED PROPERTIES

• Acid pKa: 13.608022
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4512496
• LogD (pH = 7.4): 1.4512653
• Log P: 1.4512658
• Molar Refractivity: 33.3601 cm^3
• Polarizability: 11.9217 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%