3-(4-bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 113224
• Molecular Formular: C13H9BrN4
• Molecular Mass: 301.14136
• Monoisotopic Mass: 300.00105831
• SMILES: c1(c(nn(c1)CCC#N)c1ccc(cc1)Br)C#N
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(cc1)Br)C#N
• InChI: InChI=1S/C13H9BrN4/c14-12-4-2-10(3-5-12)13-11(8-16)9-18(17-13)7-1-6-15/h2-5,9H,1,7H2
• InChIKey: WAJZTWSFZZDHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carbonitrile
• Synonyms: 3-(4-Bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD04407432
• PubChem SID: 162097844
• PubChem CID: 4290885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8319566
• LogD (pH = 7.4): 2.831975
• Log P: 2.8319752
• Molar Refractivity: 82.8333 cm^3
• Polarizability: 28.005993 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.835

Product Information

• Purity: 95+%