methyl 4-bromo-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 57315
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: c1(c(cn(n1)C)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(cc1Br)C
• InChI: InChI=1S/C6H7BrN2O2/c1-9-3-4(7)5(8-9)6(10)11-2/h3H,1-2H3
• InChIKey: PFKHXPUGZRGBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-bromo-1-methylpyrazole-3-carboxylate
• Synonyms: 4-bromo-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester; Methyl 4-bromo-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 211738-66-8
• MDL Number: MFCD02253785
• PubChem SID: 162062078
• PubChem CID: 605117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3591857
• LogD (pH = 7.4): 1.3591858
• Log P: 1.3591858
• Molar Refractivity: 54.2375 cm^3
• Polarizability: 16.435871 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%