({1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}methyl)(methyl)amine

• ChemBase ID: 244297
• Molecular Formular: C14H18ClN3
• Molecular Mass: 263.76582
• Monoisotopic Mass: 263.11892527
• SMILES: n1(nc(c(c1C)CNC)C)Cc1c(Cl)cccc1
• Canonical SMILES: CNCc1c(C)nn(c1C)Cc1ccccc1Cl
• InChI: InChI=1S/C14H18ClN3/c1-10-13(8-16-3)11(2)18(17-10)9-12-6-4-5-7-14(12)15/h4-7,16H,8-9H2,1-3H3
• InChIKey: RWFPJRZIZVBLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}methyl)(methyl)amine
• IUPAC Traditional name: ({1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}methyl)(methyl)amine
• Synonyms: N-{[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-N-methylamine

Database IDs

• MDL Number: MFCD06380318
• PubChem SID: 164300207
• PubChem CID: 2466725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47887728
• LogD (pH = 7.4): 0.87994343
• Log P: 2.6189039
• Molar Refractivity: 87.368 cm^3
• Polarizability: 29.083336 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 2.544

Product Information

• Purity: 95%