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

• ChemBase ID: 50941
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: n1(c(c(cn1)C#N)N)C(C)(C)C
• Canonical SMILES: N#Cc1cnn(c1N)C(C)(C)C
• InChI: InChI=1S/C8H12N4/c1-8(2,3)12-7(10)6(4-9)5-11-12/h5H,10H2,1-3H3
• InChIKey: WXEIWFYQLJCWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-tert-butyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-tert-butylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-tert-butyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 158001-28-6
• MDL Number: MFCD00128289
• PubChem SID: 162055704
• PubChem CID: 2797454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57122505
• LogD (pH = 7.4): 0.57152295
• Log P: 0.57152677
• Molar Refractivity: 58.4423 cm^3
• Polarizability: 17.398912 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C; 99 - 101 °C
• Partition Coefficient: 0.483
• Hydrophobicity(logP): 0.656

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%