1-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]ethan-1-amine

• ChemBase ID: 28356
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: n1(ncc(c1)C(N)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)C(N)C
• InChI: InChI=1S/C11H12FN3/c1-8(13)9-6-14-15(7-9)11-4-2-10(12)3-5-11/h2-8H,13H2,1H3
• InChIKey: ADCLBVAKXCZNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]ethan-1-amine
• IUPAC Traditional name: 1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanamine
• Synonyms: 1-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]ethanamine; 1-(1-(4-Fluorophenyl)-1H-pyrazol-4-yl)ethanamine

Database IDs

• CAS Number: 1049988-73-9
• MDL Number: MFCD08691419
• PubChem SID: 160991663
• PubChem CID: 16640665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2175695
• LogD (pH = 7.4): -0.11230984
• Log P: 1.7441097
• Molar Refractivity: 57.5283 cm^3
• Polarizability: 22.256601 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false