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

• ChemBase ID: 120761
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: c1(c(c(n[nH]1)CC(C)C)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1Br)CC(C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-5(2)4-6-7(10)8(12-11-6)9(13)14-3/h5H,4H2,1-3H3,(H,11,12)
• InChIKey: KBCWPPHOSZHFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215114
• PubChem CID: 56723927

CALCULATED PROPERTIES

• Acid pKa: 7.9897866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5317721
• LogD (pH = 7.4): 2.4364836
• Log P: 2.5331542
• Molar Refractivity: 57.639 cm^3
• Polarizability: 21.814606 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true