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

• ChemBase ID: 114932
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: c1(c(c(n[nH]1)c1ccccc1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1Br)c1ccccc1
• InChI: InChI=1S/C10H7BrN2O2/c11-7-8(6-4-2-1-3-5-6)12-13-9(7)10(14)15/h1-5H,(H,12,13)(H,14,15)
• InChIKey: KCHISGPERJZRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196088
• PubChem SID: 162101101
• PubChem CID: 45496291

CALCULATED PROPERTIES

• Acid pKa: 3.3862073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.55434114
• LogD (pH = 7.4): -0.74869984
• Log P: 2.6568422
• Molar Refractivity: 59.2661 cm^3
• Polarizability: 23.239836 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Partition Coefficient: 2.855
• Hydrophobicity(logP): 2.637

Product Information

• Purity: 95%; 95+%