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

• ChemBase ID: 244607
• Molecular Formular: C18H18ClN3
• Molecular Mass: 311.80862
• Monoisotopic Mass: 311.11892527
• SMILES: c1(c(nn(c1)Cc1c(Cl)cccc1)c1ccccc1)CNC
• Canonical SMILES: CNCc1cn(nc1c1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3/c1-20-11-16-13-22(12-15-9-5-6-10-17(15)19)21-18(16)14-7-3-2-4-8-14/h2-10,13,20H,11-12H2,1H3
• InChIKey: MYSYVLIMJRJIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06380391
• PubChem SID: 164300517
• PubChem CID: 2468240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.147146
• LogD (pH = 7.4): 2.2371678
• Log P: 4.3210483
• Molar Refractivity: 102.391 cm^3
• Polarizability: 36.555992 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.904

Product Information

• Purity: 95%