3-(4-bromophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 24740
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Br)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1ccc(cc1)Br
• InChI: InChI=1S/C10H7BrN2O/c11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)
• InChIKey: TZBVFXKYORIJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-bromophenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(4-Bromophenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD01133695
• PubChem SID: 160988047
• PubChem CID: 776542

CALCULATED PROPERTIES

• Acid pKa: 12.7318125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7917209
• LogD (pH = 7.4): 2.791758
• Log P: 2.7917604
• Molar Refractivity: 58.7164 cm^3
• Polarizability: 22.715244 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false