methyl({[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 245689
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: n1c(c(cn1c1ccccc1)CNC)c1sccc1
• Canonical SMILES: CNCc1cn(nc1c1cccs1)c1ccccc1
• InChI: InChI=1S/C15H15N3S/c1-16-10-12-11-18(13-6-3-2-4-7-13)17-15(12)14-8-5-9-19-14/h2-9,11,16H,10H2,1H3
• InChIKey: XONKIXFAXIPUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: methyl({[1-phenyl-3-(thiophen-2-yl)pyrazol-4-yl]methyl})amine
• Synonyms: N-methyl-N-[(1-phenyl-3-thien-2-yl-1H-pyrazol-4-yl)methyl]amine

Database IDs

• MDL Number: MFCD06660753
• PubChem SID: 164301599
• PubChem CID: 4961863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.259481
• LogD (pH = 7.4): 1.3789026
• Log P: 3.4276369
• Molar Refractivity: 79.3218 cm^3
• Polarizability: 32.29527 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.247

Product Information

• Purity: 95%