5-amino-3-benzyl-1-tert-butyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 159890
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: C(c1c(c(n(n1)C(C)(C)C)N)C#N)c1ccccc1
• Canonical SMILES: N#Cc1c(Cc2ccccc2)nn(c1N)C(C)(C)C
• InChI: InChI=1S/C15H18N4/c1-15(2,3)19-14(17)12(10-16)13(18-19)9-11-7-5-4-6-8-11/h4-8H,9,17H2,1-3H3
• InChIKey: BUSKUEBIZUJLMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-benzyl-1-tert-butyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-benzyl-1-tert-butylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(1,1-dimethylethyl)-3-(phenylmethyl)-1H-pyrazole-4-carbonitrile; 5-Amino-1-tert-butyl-3-phenylmethyl-4-cyanopyrazole

Database IDs

• CAS Number: 158001-18-4
• PubChem SID: 162254025
• PubChem CID: 23356654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5359604
• LogD (pH = 7.4): 2.5372207
• Log P: 2.5372367
• Molar Refractivity: 87.7557 cm^3
• Polarizability: 28.748821 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - A602990

A selective tyrosine kinase inhibitor.

REFERENCES

• Williams, J., et al.: J. Mol. Biol., 274, 757 (1997)
• LaFevre-Bernt, M., et al.: J. Biol. Chem., 273, 32129 (1997)