{[3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amine

• ChemBase ID: 250865
• Molecular Formular: C19H21N3
• Molecular Mass: 291.39014
• Monoisotopic Mass: 291.17354769
• SMILES: n1n(cc(c1c1cc(c(cc1)C)C)CNC)c1ccccc1
• Canonical SMILES: CNCc1cn(nc1c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C19H21N3/c1-14-9-10-16(11-15(14)2)19-17(12-20-3)13-22(21-19)18-7-5-4-6-8-18/h4-11,13,20H,12H2,1-3H3
• InChIKey: VJRYNAGIPGBFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)amine
• Synonyms: N-{[3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methylamine

Database IDs

• MDL Number: MFCD07841701
• PubChem SID: 164306775
• PubChem CID: 7131582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5071502
• LogD (pH = 7.4): 2.616496
• Log P: 4.6773314
• Molar Refractivity: 92.5143 cm^3
• Polarizability: 37.264057 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.31

Product Information

• Purity: 95%