methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 38014
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: c1(n(ncc1Br)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Br)cnn1C
• InChI: InChI=1S/C6H7BrN2O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,1-2H3
• InChIKey: XOGHZBXSBLBJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-bromo-2-methylpyrazole-3-carboxylate
• Synonyms: Methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 514816-42-3
• MDL Number: MFCD01459850
• PubChem SID: 161001321
• PubChem CID: 673643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0933354
• LogD (pH = 7.4): 1.0933366
• Log P: 1.0933366
• Molar Refractivity: 54.487 cm^3
• Polarizability: 16.433172 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%