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

• ChemBase ID: 115463
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: c1(c(cnn1C(C)(C)C)C(=O)N)N
• Canonical SMILES: NC(=O)c1cnn(c1N)C(C)(C)C
• InChI: InChI=1S/C8H14N4O/c1-8(2,3)12-6(9)5(4-11-12)7(10)13/h4H,9H2,1-3H3,(H2,10,13)
• InChIKey: NDFXVDCXWFVBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00128293
• PubChem SID: 162100322
• PubChem CID: 21846075

CALCULATED PROPERTIES

• Acid pKa: 13.357604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21572807
• LogD (pH = 7.4): 0.21606699
• Log P: 0.21607088
• Molar Refractivity: 61.7991 cm^3
• Polarizability: 18.435574 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.234
• Hydrophobicity(logP): -0.083

Product Information

• Purity: 95%; 95+%