{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine

• ChemBase ID: 25065
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: c1(c(cn[nH]1)CNC)c1ccc(cc1)F
• Canonical SMILES: CNCc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C11H12FN3/c1-13-6-9-7-14-15-11(9)8-2-4-10(12)5-3-8/h2-5,7,13H,6H2,1H3,(H,14,15)
• InChIKey: QIIZTLNXWXNDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)amine
• Synonyms: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine; N-{[5-(4-Fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylamine

Database IDs

• MDL Number: MFCD08691430
• PubChem SID: 160988372
• PubChem CID: 23005776

CALCULATED PROPERTIES

• Acid pKa: 13.225491
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.604386
• LogD (pH = 7.4): -0.40551892
• Log P: 1.5457071
• Molar Refractivity: 58.2235 cm^3
• Polarizability: 22.931322 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false