5-amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 36169
• Molecular Formular: C6H8N4O
• Molecular Mass: 152.15392
• Monoisotopic Mass: 152.0698109
• SMILES: c1(c(cnn1CCO)C#N)N
• Canonical SMILES: Nc1c(cnn1CCO)C#N
• InChI: InChI=1S/C6H8N4O/c7-3-5-4-9-10(1-2-11)6(5)8/h4,11H,1-2,8H2
• InChIKey: FOZZJAVSCUBGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5346-53-2
• MDL Number: MFCD00020739
• PubChem SID: 160999476
• PubChem CID: 219852

CALCULATED PROPERTIES

• Acid pKa: 15.38991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1728606
• LogD (pH = 7.4): -1.172539
• Log P: -1.172535
• Molar Refractivity: 50.929 cm^3
• Polarizability: 14.4003525 Å^3
• Polar Surface Area: 87.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -1.36

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%