2-[3-(4-chlorophenyl)-1H-pyrazol-1-yl]acetonitrile

• ChemBase ID: 86982
• Molecular Formular: C11H8ClN3
• Molecular Mass: 217.65432
• Monoisotopic Mass: 217.04067495
• SMILES: n1c(c2ccc(cc2)Cl)ccn1CC#N
• Canonical SMILES: N#CCn1ccc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClN3/c12-10-3-1-9(2-4-10)11-5-7-15(14-11)8-6-13/h1-5,7H,8H2
• InChIKey: BJXBZMXJVYRBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chlorophenyl)-1H-pyrazol-1-yl]acetonitrile
• IUPAC Traditional name: 2-[3-(4-chlorophenyl)pyrazol-1-yl]acetonitrile
• Synonyms: 3-(4-Chlorophenyl)-1H-pyrazole-1-acetonitrile

Database IDs

• MDL Number: MFCD00665897
• PubChem SID: 162074098
• PubChem CID: 2735802

CALCULATED PROPERTIES

• Acid pKa: 11.687436
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.574073
• LogD (pH = 7.4): 2.574135
• Log P: 2.5741584
• Molar Refractivity: 69.5943 cm^3
• Polarizability: 23.468222 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant