[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 266022
• Molecular Formular: C15H14N4
• Molecular Mass: 250.29846
• Monoisotopic Mass: 250.12184647
• SMILES: n1n(cc(c1c1ccncc1)CN)c1ccccc1
• Canonical SMILES: NCc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C15H14N4/c16-10-13-11-19(14-4-2-1-3-5-14)18-15(13)12-6-8-17-9-7-12/h1-9,11H,10,16H2
• InChIKey: FAUPMHLVKJGOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methanamine
• Synonyms: [1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD15209572
• PubChem SID: 164321932
• PubChem CID: 47002567

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.9840889
• LogD (pH = 7.4): 0.043606233
• Log P: 2.000236
• Molar Refractivity: 75.5004 cm^3
• Polarizability: 30.933155 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%