5-amino-3-ethoxy-1H-pyrazole-4-carbonitrile

• ChemBase ID: 254916
• Molecular Formular: C6H8N4O
• Molecular Mass: 152.15392
• Monoisotopic Mass: 152.0698109
• SMILES: c1(c([nH]nc1OCC)N)C#N
• Canonical SMILES: CCOc1n[nH]c(c1C#N)N
• InChI: InChI=1S/C6H8N4O/c1-2-11-6-4(3-7)5(8)9-10-6/h2H2,1H3,(H3,8,9,10)
• InChIKey: IPMOHYSNRAVFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702272
• PubChem SID: 164310826
• PubChem CID: 14093703

CALCULATED PROPERTIES

• Acid pKa: 12.611625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18742844
• LogD (pH = 7.4): 0.18748195
• Log P: 0.18748526
• Molar Refractivity: 40.946 cm^3
• Polarizability: 14.530441 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.301

Product Information

• Purity: 95%