3-(2-methoxyphenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 254757
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1n(c(cc1c1c(OC)cccc1)N)c1ccc(cc1)C
• Canonical SMILES: COc1ccccc1c1nn(c(c1)N)c1ccc(cc1)C
• InChI: InChI=1S/C17H17N3O/c1-12-7-9-13(10-8-12)20-17(18)11-15(19-20)14-5-3-4-6-16(14)21-2/h3-11H,18H2,1-2H3
• InChIKey: JQMOELBNNICWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443000
• PubChem SID: 164310667
• PubChem CID: 16769773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7075546
• LogD (pH = 7.4): 3.7082465
• Log P: 3.7082553
• Molar Refractivity: 84.642 cm^3
• Polarizability: 33.849842 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.378

Product Information

• Purity: 95%