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

• ChemBase ID: 43414
• Molecular Formular: C10H6BrN3
• Molecular Mass: 248.07874
• Monoisotopic Mass: 246.97450921
• SMILES: c1(cc(ccc1)c1c(c[nH]n1)C#N)Br
• Canonical SMILES: N#Cc1c[nH]nc1c1cccc(c1)Br
• InChI: InChI=1S/C10H6BrN3/c11-9-3-1-2-7(4-9)10-8(5-12)6-13-14-10/h1-4,6H,(H,13,14)
• InChIKey: FWXZRLNKNRBURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11100206
• PubChem SID: 162048177
• PubChem CID: 27282724

CALCULATED PROPERTIES

• Acid pKa: 13.201164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9353275
• LogD (pH = 7.4): 2.9353533
• Log P: 2.9353542
• Molar Refractivity: 57.854 cm^3
• Polarizability: 22.633825 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%