ethyl 4-bromo-3-(propan-2-yl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 121286
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: c1(c(c(n[nH]1)C(C)C)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1Br)C(C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-4-14-9(13)8-6(10)7(5(2)3)11-12-8/h5H,4H2,1-3H3,(H,11,12)
• InChIKey: GFAYZTAWDUGKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-3-(propan-2-yl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-5-isopropyl-2H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-bromo-3-isopropyl-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162215639
• PubChem CID: 71308089

CALCULATED PROPERTIES

• Acid pKa: 7.9556055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6998684
• LogD (pH = 7.4): 2.5976977
• Log P: 2.7013607
• Molar Refractivity: 57.8125 cm^3
• Polarizability: 21.81438 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true