4-bromo-1-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 124674
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: c1(c(c(nn1C)c1ccccc1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)nc(c1Br)c1ccccc1
• InChI: InChI=1S/C11H9BrN2O2/c1-14-10(11(15)16)8(12)9(13-14)7-5-3-2-4-6-7/h2-6H,1H3,(H,15,16)
• InChIKey: LWRWMYDGSVQEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219027
• PubChem CID: 51052053

CALCULATED PROPERTIES

• Acid pKa: 3.172163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47500464
• LogD (pH = 7.4): -0.67006814
• Log P: 2.7805183
• Molar Refractivity: 74.4821 cm^3
• Polarizability: 24.983885 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true