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

• ChemBase ID: 121285
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: c1(c(c(n[nH]1)C)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1Br)C
• InChI: InChI=1S/C7H9BrN2O2/c1-3-12-7(11)6-5(8)4(2)9-10-6/h3H2,1-2H3,(H,9,10)
• InChIKey: GNTNGOQWBKVXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215638
• PubChem CID: 616098

CALCULATED PROPERTIES

• Acid pKa: 8.08021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4567084
• LogD (pH = 7.4): 1.3776853
• Log P: 1.4578387
• Molar Refractivity: 48.6111 cm^3
• Polarizability: 18.22051 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true