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

• ChemBase ID: 42291
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: c1(n[nH]c(c1Br)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1Br)C
• InChI: InChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9)
• InChIKey: QOTBTHHHTJJTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1232838-31-1
• MDL Number: MFCD13704192; MFCD08056667
• PubChem SID: 162047054
• PubChem CID: 18526038

CALCULATED PROPERTIES

• Acid pKa: 9.473405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0999107
• LogD (pH = 7.4): 1.0215533
• Log P: 1.1010307
• Molar Refractivity: 43.8625 cm^3
• Polarizability: 16.434362 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C; 150 - 152 °C; 150-152°C
• Partition Coefficient: 1.457
• Hydrophobicity(logP): 1.388

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%

DETAILS

InterBioScreen - BB_SC-8547

Tautomers