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

• ChemBase ID: 121290
• Molecular Formular: C10H15BrN2O2
• Molecular Mass: 275.1423
• Monoisotopic Mass: 274.03168973
• SMILES: c1(c(c(n[nH]1)CC(C)C)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1Br)CC(C)C
• InChI: InChI=1S/C10H15BrN2O2/c1-4-15-10(14)9-8(11)7(12-13-9)5-6(2)3/h6H,4-5H2,1-3H3,(H,12,13)
• InChIKey: WUALFLXVHDUJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-3-(2-methylpropyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-5-(2-methylpropyl)-2H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-bromo-3-isobutyl-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162215643
• PubChem CID: 71308090

CALCULATED PROPERTIES

• Acid pKa: 7.9857388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8885674
• LogD (pH = 7.4): 2.7924857
• Log P: 2.8899622
• Molar Refractivity: 62.3876 cm^3
• Polarizability: 23.62036 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true