5-amino-1-tert-butyl-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 40250
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: n1(c(c(c(n1)c1ccc(cc1)C)C#N)N)C(C)(C)C
• Canonical SMILES: N#Cc1c(nn(c1N)C(C)(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C15H18N4/c1-10-5-7-11(8-6-10)13-12(9-16)14(17)19(18-13)15(2,3)4/h5-8H,17H2,1-4H3
• InChIKey: FDNROCKESXLTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-tert-butyl-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(tert-butyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile; 5-Amino-1-(1,1-dimethylethyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile; 5-Amino-1-tert-butyl-3-(4-methylphenyl)-4-cyanopyrazole; 5-Amino-1-(tert-butyl)-4-cyano-3-(4-methylphenyl)-1H-pyrazole, 4-[5-Amino-1-(tert-butyl)-4-cyano-1H-pyrazol-3-yl]toluene

Database IDs

• CAS Number: 186896-24-2
• MDL Number: MFCD06200927
• PubChem SID: 162045013
• PubChem CID: 2763418

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1174912
• LogD (pH = 7.4): 3.1180172
• Log P: 3.1180239
• Molar Refractivity: 88.2477 cm^3
• Polarizability: 30.137087 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 159 °C; 155-159°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%

DETAILS

Toronto Research Chemicals - A602970

A selective tyrosine kinase inhibitor.

REFERENCES

• Kmiecik, T., et al.: Mol. Cell. Biol., 8, 4541 (1988)
• Williams, J., et al.: J. Mol. Biol., 274, 757 (1988)
• LaFevre-Bernt, M., et al.: J. Biol. Chem., 273, 32129 (1988)