methyl 3-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanoate

• ChemBase ID: 285490
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: n1(ncc(c1)Br)CC(C(=O)OC)C
• Canonical SMILES: CC(C(=O)OC)Cn1cc(cn1)Br
• InChI: InChI=1S/C8H11BrN2O2/c1-6(8(12)13-2)4-11-5-7(9)3-10-11/h3,5-6H,4H2,1-2H3
• InChIKey: DPUDEVDDEIUTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanoate
• IUPAC Traditional name: methyl 3-(4-bromopyrazol-1-yl)-2-methylpropanoate
• Synonyms: methyl 3-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanoate

Database IDs

• MDL Number: MFCD04967354
• PubChem SID: 180671021
• PubChem CID: 17024814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5737118
• LogD (pH = 7.4): 1.5737346
• Log P: 1.5737349
• Molar Refractivity: 62.7118 cm^3
• Polarizability: 20.096558 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.732

Product Information

• Purity: 95%