[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 257375
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: n1(nc(c(c1)CN)C)c1ccc(cc1)F
• Canonical SMILES: NCc1cn(nc1C)c1ccc(cc1)F
• InChI: InChI=1S/C11H12FN3/c1-8-9(6-13)7-15(14-8)11-4-2-10(12)3-5-11/h2-5,7H,6,13H2,1H3
• InChIKey: OOGHRTAAWHWFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanamine
• Synonyms: [1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]methylamine

Database IDs

• MDL Number: MFCD06660900
• PubChem SID: 164313285
• PubChem CID: 16767577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4544007
• LogD (pH = 7.4): -0.1646766
• Log P: 1.4589049
• Molar Refractivity: 57.701 cm^3
• Polarizability: 22.177261 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%