5-amino-3-(2-hydroxyethoxy)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 260247
• Molecular Formular: C6H8N4O2
• Molecular Mass: 168.15332
• Monoisotopic Mass: 168.06472552
• SMILES: c1(c([nH]nc1OCCO)N)C#N
• Canonical SMILES: Nc1c(C#N)c(n[nH]1)OCCO
• InChI: InChI=1S/C6H8N4O2/c7-3-4-5(8)9-10-6(4)12-2-1-11/h11H,1-2H2,(H3,8,9,10)
• InChIKey: OFVVLLBVZJIOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702274
• PubChem SID: 164316157
• PubChem CID: 16228909

CALCULATED PROPERTIES

• Acid pKa: 12.598223
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8594793
• LogD (pH = 7.4): -0.85942805
• Log P: -0.8594247
• Molar Refractivity: 42.4897 cm^3
• Polarizability: 15.217682 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -1.101

Product Information

• Purity: 95%