1-(2-aminoethyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 276320
• Molecular Formular: C6H8N4
• Molecular Mass: 136.15452
• Monoisotopic Mass: 136.07489628
• SMILES: c1(cn(nc1)CCN)C#N
• Canonical SMILES: NCCn1cc(cn1)C#N
• InChI: InChI=1S/C6H8N4/c7-1-2-10-5-6(3-8)4-9-10/h4-5H,1-2,7H2
• InChIKey: AXUGJWJOACLTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 1-(2-aminoethyl)pyrazole-4-carbonitrile
• Synonyms: 1-(2-aminoethyl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD19382136
• PubChem SID: 164332230
• PubChem CID: 54594131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5399268
• LogD (pH = 7.4): -2.7136717
• Log P: -0.53978175
• Molar Refractivity: 48.6328 cm^3
• Polarizability: 14.108436 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.71

Product Information

• Purity: 95%