2-amino-2-(1-phenyl-1H-pyrazol-4-yl)acetonitrile

• ChemBase ID: 259242
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: n1(ncc(c1)C(C#N)N)c1ccccc1
• Canonical SMILES: N#CC(c1cnn(c1)c1ccccc1)N
• InChI: InChI=1S/C11H10N4/c12-6-11(13)9-7-14-15(8-9)10-4-2-1-3-5-10/h1-5,7-8,11H,13H2
• InChIKey: UMWIVPTVCIZXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(1-phenyl-1H-pyrazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-amino-2-(1-phenylpyrazol-4-yl)acetonitrile
• Synonyms: 2-amino-2-(1-phenyl-1H-pyrazol-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD09734355
• PubChem SID: 164315152
• PubChem CID: 16787595

CALCULATED PROPERTIES

• Acid pKa: 14.398929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5905868
• LogD (pH = 7.4): 0.9262062
• Log P: 0.9327212
• Molar Refractivity: 57.7023 cm^3
• Polarizability: 22.45882 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.415

Product Information

• Purity: 95%