5-amino-3-[1-cyano-2-(1H-indol-3-yl)eth-1-en-1-yl]-1H-pyrazole-4-carbonitrile

• ChemBase ID: 155597
• Molecular Formular: C15H10N6
• Molecular Mass: 274.2801
• Monoisotopic Mass: 274.09669435
• SMILES: c1ccc2c(c1)c(c[nH]2)/C=C(\C#N)/c1c(c([nH]n1)N)C#N
• Canonical SMILES: N#C/C(=C\c1c[nH]c2c1cccc2)/c1n[nH]c(c1C#N)N
• InChI: InChI=1S/C15H10N6/c16-6-9(14-12(7-17)15(18)21-20-14)5-10-8-19-13-4-2-1-3-11(10)13/h1-5,8,19H,(H3,18,20,21)
• InChIKey: OJMXHLJIMZMFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-[1-cyano-2-(1H-indol-3-yl)eth-1-en-1-yl]-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-[1-cyano-2-(1H-indol-3-yl)eth-1-en-1-yl]-2H-pyrazole-4-carbonitrile
• Synonyms: Tyrphostin AG 1112

Database IDs

• CAS Number: 153150-84-6
• PubChem SID: 162249735
• PubChem CID: 71312165

CALCULATED PROPERTIES

• Acid pKa: 12.106016
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9339435
• LogD (pH = 7.4): 1.9340374
• Log P: 1.9340471
• Molar Refractivity: 80.5685 cm^3
• Polarizability: 30.175592 Å^3
• Polar Surface Area: 118.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; ethanol: insoluble
• Apperance: off-white to yellow solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 36/37/38-40
• Safety Statements: 26-36/37
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Potency: 0.15 μM IC50
• Empirical Formula (Hill Notation): C15H10N6

DETAILS

Sigma Aldrich - T6193

Biochem/physiol Actions
Casein kinase II inhibitor.