2-(4-amino-1H-pyrazol-1-yl)-N-(cyanomethyl)acetamide

• ChemBase ID: 284761
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: n1(ncc(c1)N)CC(=O)NCC#N
• Canonical SMILES: Nc1cn(nc1)CC(=O)NCC#N
• InChI: InChI=1S/C7H9N5O/c8-1-2-10-7(13)5-12-4-6(9)3-11-12/h3-4H,2,5,9H2,(H,10,13)
• InChIKey: BPFNSCTVHROGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N-(cyanomethyl)acetamide
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N-(cyanomethyl)acetamide
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)-N-(cyanomethyl)acetamide

Database IDs

• MDL Number: MFCD11128227
• PubChem SID: 180670292
• PubChem CID: 28373998

CALCULATED PROPERTIES

• Acid pKa: 7.8304687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.998997
• LogD (pH = 7.4): -2.116249
• Log P: -1.9971712
• Molar Refractivity: 57.5292 cm^3
• Polarizability: 16.783426 Å^3
• Polar Surface Area: 96.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.764

Product Information

• Purity: 95%