1-(3-bromophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 271276
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: n1c(ccn1c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)n1ccc(n1)C(=O)O
• InChI: InChI=1S/C10H7BrN2O2/c11-7-2-1-3-8(6-7)13-5-4-9(12-13)10(14)15/h1-6H,(H,14,15)
• InChIKey: GGPGULVUQXKASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-bromophenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(3-bromophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD10691996
• PubChem SID: 164327186
• PubChem CID: 43124639

CALCULATED PROPERTIES

• Acid pKa: 3.164909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5606707
• LogD (pH = 7.4): -0.5802322
• Log P: 2.8712502
• Molar Refractivity: 58.9267 cm^3
• Polarizability: 22.605408 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.074

Product Information

• Purity: 95%