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

• ChemBase ID: 264515
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(ncc(c1)CNC)c1cc(Cl)ccc1
• Canonical SMILES: CNCc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C11H12ClN3/c1-13-6-9-7-14-15(8-9)11-4-2-3-10(12)5-11/h2-5,7-8,13H,6H2,1H3
• InChIKey: JNHYNAWFDARSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13368237
• PubChem SID: 164320425
• PubChem CID: 45792399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.84303194
• LogD (pH = 7.4): 0.5839188
• Log P: 2.2214577
• Molar Refractivity: 62.4725 cm^3
• Polarizability: 24.474846 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.363

Product Information

• Purity: 95%