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

• ChemBase ID: 243234
• Molecular Formular: C17H16ClN3
• Molecular Mass: 297.78204
• Monoisotopic Mass: 297.10327521
• SMILES: n1n(cc(c1c1ccc(cc1)Cl)CNC)c1ccccc1
• Canonical SMILES: CNCc1cn(nc1c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C17H16ClN3/c1-19-11-14-12-21(16-5-3-2-4-6-16)20-17(14)13-7-9-15(18)10-8-13/h2-10,12,19H,11H2,1H3
• InChIKey: IQTTVGYSKDLEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06375951
• PubChem SID: 164299144
• PubChem CID: 2463173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0843688
• LogD (pH = 7.4): 2.1937933
• Log P: 4.2545333
• Molar Refractivity: 87.2367 cm^3
• Polarizability: 35.497875 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 4.118

Product Information

• Purity: 95%