5-amino-3-(diethylamino)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 262868
• Molecular Formular: C8H13N5
• Molecular Mass: 179.22232
• Monoisotopic Mass: 179.11709544
• SMILES: c1(c(n[nH]c1N)N(CC)CC)C#N
• Canonical SMILES: CCN(c1n[nH]c(c1C#N)N)CC
• InChI: InChI=1S/C8H13N5/c1-3-13(4-2)8-6(5-9)7(10)11-12-8/h3-4H2,1-2H3,(H3,10,11,12)
• InChIKey: AHSPKFHQMQJUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(diethylamino)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-(diethylamino)-2H-pyrazole-4-carbonitrile
• Synonyms: 5-amino-3-(diethylamino)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD09734888
• PubChem SID: 164318778
• PubChem CID: 16788121

CALCULATED PROPERTIES

• Acid pKa: 14.042617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78993773
• LogD (pH = 7.4): 0.8097497
• Log P: 0.81000835
• Molar Refractivity: 53.66 cm^3
• Polarizability: 18.620348 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%