3-(3-amino-1H-pyrazol-1-yl)propanenitrile

• ChemBase ID: 276533
• Molecular Formular: C6H8N4
• Molecular Mass: 136.15452
• Monoisotopic Mass: 136.07489628
• SMILES: n1c(ccn1CCC#N)N
• Canonical SMILES: Nc1ccn(n1)CCC#N
• InChI: InChI=1S/C6H8N4/c7-3-1-4-10-5-2-6(8)9-10/h2,5H,1,4H2,(H2,8,9)
• InChIKey: MHMTZDHAMDKMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-amino-1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(3-aminopyrazol-1-yl)propanenitrile
• Synonyms: 3-(3-amino-1H-pyrazol-1-yl)propanenitrile

Database IDs

• MDL Number: MFCD16664594
• PubChem SID: 164332443
• PubChem CID: 12245933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06684174
• LogD (pH = 7.4): -0.060499106
• Log P: -0.060417637
• Molar Refractivity: 49.7386 cm^3
• Polarizability: 13.654752 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.935

Product Information

• Purity: 95%