2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]ethan-1-amine

• ChemBase ID: 283028
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: n1(nc(cc1)CCN)c1ccc(cc1)F
• Canonical SMILES: NCCc1ccn(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H12FN3/c12-9-1-3-11(4-2-9)15-8-6-10(14-15)5-7-13/h1-4,6,8H,5,7,13H2
• InChIKey: XTPXCQGSYYHOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]ethan-1-amine
• IUPAC Traditional name: 2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanamine
• Synonyms: 2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD20501944
• PubChem SID: 180668559
• PubChem CID: 54595585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3469353
• LogD (pH = 7.4): -0.44964546
• Log P: 1.6460193
• Molar Refractivity: 57.2867 cm^3
• Polarizability: 22.180717 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%