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

• ChemBase ID: 277685
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: n1(nc(c(c1)C#N)N)C(C)(C)C
• Canonical SMILES: N#Cc1cn(nc1N)C(C)(C)C
• InChI: InChI=1S/C8H12N4/c1-8(2,3)12-5-6(4-9)7(10)11-12/h5H,1-3H3,(H2,10,11)
• InChIKey: ARFQATVGGFKFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-tert-butyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-1-tert-butylpyrazole-4-carbonitrile
• Synonyms: 3-amino-1-tert-butyl-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD21602418
• PubChem SID: 164333595
• PubChem CID: 71758758

CALCULATED PROPERTIES

• Molar Refractivity: 59.5025 cm^3
• Polarizability: 17.392818 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.165049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0759262
• LogD (pH = 7.4): 1.0766836
• Log P: 1.0766933

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.569

Product Information

• Purity: 95%