3-(4-methoxyphenyl)-1-(3-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 254676
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1(nc(cc1N)c1ccc(cc1)OC)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)c1nn(c(c1)N)c1cccc(c1)C
• InChI: InChI=1S/C17H17N3O/c1-12-4-3-5-14(10-12)20-17(18)11-16(19-20)13-6-8-15(21-2)9-7-13/h3-11H,18H2,1-2H3
• InChIKey: XDEKZJYGFXHXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-(3-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-methoxyphenyl)-2-(3-methylphenyl)pyrazol-3-amine
• Synonyms: 3-(4-methoxyphenyl)-1-(3-methylphenyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08444764
• PubChem SID: 164310586
• PubChem CID: 16228202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.706658
• LogD (pH = 7.4): 3.708235
• Log P: 3.7082553
• Molar Refractivity: 84.642 cm^3
• Polarizability: 33.843685 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.938

Product Information

• Purity: 95%