4-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile

• ChemBase ID: 77479
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: N#Cc1ccc(cc1)n1c(cc(n1)C)C
• Canonical SMILES: N#Cc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C12H11N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,1-2H3
• InChIKey: BTXLPDNFEZIQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)benzonitrile
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile; 1-(4-Cyanophenyl)-3,5-dimethyl-1H-pyrazole; 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzonitrile 97%

Database IDs

• CAS Number: 56935-79-6
• MDL Number: MFCD09817559
• PubChem SID: 162042351
• PubChem CID: 15005387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2447777
• LogD (pH = 7.4): 2.2460754
• Log P: 2.246092
• Molar Refractivity: 59.8825 cm^3
• Polarizability: 22.775377 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%