1-(1-benzyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 243172
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(cn(nc1)Cc1ccccc1)C(N)C
• Canonical SMILES: CC(c1cnn(c1)Cc1ccccc1)N
• InChI: InChI=1S/C12H15N3/c1-10(13)12-7-14-15(9-12)8-11-5-3-2-4-6-11/h2-7,9-10H,8,13H2,1H3
• InChIKey: WZDNLLJTIXLGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1-benzylpyrazol-4-yl)ethanamine
• Synonyms: 1-(1-benzyl-1H-pyrazol-4-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD16861748
• PubChem SID: 164299082
• PubChem CID: 62727295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2991475
• LogD (pH = 7.4): -0.22231989
• Log P: 1.6679225
• Molar Refractivity: 72.4662 cm^3
• Polarizability: 23.714354 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.476

Product Information

• Purity: 95%