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

• ChemBase ID: 306592
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1(ncc(c1)C(N)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(N)C
• InChI: InChI=1S/C12H15N3O/c1-9(13)10-7-14-15(8-10)11-5-3-4-6-12(11)16-2/h3-9H,13H2,1-2H3
• InChIKey: CRWJMJCQAZOMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015845-74-5
• MDL Number: MFCD08691422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.51759
• LogD (pH = 7.4): -0.41054708
• Log P: 1.4437366
• Molar Refractivity: 63.7751 cm^3
• Polarizability: 25.143835 Å^3
• Polar Surface Area: 53.07 Å^2