5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 796294
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: n1(nc(c(c1N)C#N)C)c1ccccc1
• Canonical SMILES: N#Cc1c(C)nn(c1N)c1ccccc1
• InChI: InChI=1S/C11H10N4/c1-8-10(7-12)11(13)15(14-8)9-5-3-2-4-6-9/h2-6H,13H2,1H3
• InChIKey: VWOYPUVIGCTVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-methyl-1-phenylpyrazole-4-carbonitrile
• Synonyms: 5-AMino-3-Methyl-1-phenyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 5346-56-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3053275
• LogD (pH = 7.4): 1.306876
• Log P: 1.3068957
• Molar Refractivity: 58.6865 cm^3
• Polarizability: 22.139791 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%