3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 92627
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: n1c(c(c(n1c1ccccc1)C)C#N)C
• Canonical SMILES: N#Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C12H11N3/c1-9-12(8-13)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,1-2H3
• InChIKey: WOFAIVGOIVCZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3,5-dimethyl-1-phenylpyrazole-4-carbonitrile
• Synonyms: 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbonitrile; 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbonitrile 97%

Database IDs

• CAS Number: 23198-55-2
• MDL Number: MFCD08435888
• PubChem SID: 162079325
• PubChem CID: 12208701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2458987
• LogD (pH = 7.4): 2.2460895
• Log P: 2.246092
• Molar Refractivity: 59.8825 cm^3
• Polarizability: 22.78148 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84.5-86.5°C

Product Information

• Purity: 97%