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

• ChemBase ID: 277671
• Molecular Formular: C6H8N4O
• Molecular Mass: 152.15392
• Monoisotopic Mass: 152.0698109
• SMILES: c1(c(nn(c1)CCO)N)C#N
• Canonical SMILES: OCCn1nc(c(c1)C#N)N
• InChI: InChI=1S/C6H8N4O/c7-3-5-4-10(1-2-11)9-6(5)8/h4,11H,1-2H2,(H2,8,9)
• InChIKey: NJSHYZTVFYAKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18809649
• PubChem SID: 164333581
• PubChem CID: 54594704

CALCULATED PROPERTIES

• Acid pKa: 15.402701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6682085
• LogD (pH = 7.4): -0.66737896
• Log P: -0.66736835
• Molar Refractivity: 51.9892 cm^3
• Polarizability: 14.394533 Å^3
• Polar Surface Area: 87.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.36

Product Information

• Purity: 95%