2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetonitrile

• ChemBase ID: 249944
• Molecular Formular: C13H13N3
• Molecular Mass: 211.26242
• Monoisotopic Mass: 211.11094743
• SMILES: n1(nc(cc1C)C)c1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C13H13N3/c1-10-9-11(2)16(15-10)13-5-3-12(4-6-13)7-8-14/h3-6,9H,7H2,1-2H3
• InChIKey: OKHRZEVOJOUREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile
• Synonyms: [4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD07329987
• PubChem SID: 164305854
• PubChem CID: 4962802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0843785
• LogD (pH = 7.4): 2.0856764
• Log P: 2.085693
• Molar Refractivity: 64.4478 cm^3
• Polarizability: 24.465654 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.536736

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%