5-amino-1-ethyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 279250
• Molecular Formular: C6H8N4
• Molecular Mass: 136.15452
• Monoisotopic Mass: 136.07489628
• SMILES: c1(c(cnn1CC)C#N)N
• Canonical SMILES: CCn1ncc(c1N)C#N
• InChI: InChI=1S/C6H8N4/c1-2-10-6(8)5(3-7)4-9-10/h4H,2,8H2,1H3
• InChIKey: UXCCGIWVLMDSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-ethyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-ethylpyrazole-4-carbonitrile
• Synonyms: 5-amino-1-ethyl-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD04973471
• PubChem SID: 164335160
• PubChem CID: 10796792

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12596866
• LogD (pH = 7.4): -0.12562926
• Log P: -0.12562492
• Molar Refractivity: 49.3853 cm^3
• Polarizability: 13.730264 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.139

Product Information

• Purity: 95%