methyl 3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 120976
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: n1(nc(c(c1C)Br)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C9H13BrN2O2/c1-6-9(10)7(2)12(11-6)5-4-8(13)14-3/h4-5H2,1-3H3
• InChIKey: ATDKDNJRUBWAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate
• Synonyms: methyl 3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoate

Database IDs

• PubChem SID: 162215329
• PubChem CID: 7017606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.360898
• LogD (pH = 7.4): 1.3616703
• Log P: 1.3616802
• Molar Refractivity: 67.8785 cm^3
• Polarizability: 21.757309 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true