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

• ChemBase ID: 255830
• Molecular Formular: C15H16ClN3S
• Molecular Mass: 305.82564
• Monoisotopic Mass: 305.07534621
• SMILES: n1c(c(cn1c1ccccc1)CNC)c1sccc1.Cl
• Canonical SMILES: CNCc1cn(nc1c1cccs1)c1ccccc1.Cl
• InChI: InChI=1S/C15H15N3S.ClH/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;1H
• InChIKey: GQMRJOBNKNJNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08239628
• PubChem SID: 164311740
• PubChem CID: 16294103

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): 3.269

Product Information

• Purity: 95%