methyl 4-bromo-1-methyl-3-phenyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 124677
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: c1(c(c(nn1C)c1ccccc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)nc(c1Br)c1ccccc1
• InChI: InChI=1S/C12H11BrN2O2/c1-15-11(12(16)17-2)9(13)10(14-15)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: LCHZCHFCDYMKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-bromo-2-methyl-5-phenylpyrazole-3-carboxylate
• Synonyms: methyl 4-bromo-1-methyl-3-phenyl-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162219030
• PubChem CID: 50877098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1264105
• LogD (pH = 7.4): 3.1264122
• Log P: 3.1264124
• Molar Refractivity: 79.2512 cm^3
• Polarizability: 27.044203 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true