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

• ChemBase ID: 254759
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1n(c(cc1c1cc(OC)ccc1)N)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1)c1cc(n(n1)c1ccc(cc1)C)N
• InChI: InChI=1S/C17H17N3O/c1-12-6-8-14(9-7-12)20-17(18)11-16(19-20)13-4-3-5-15(10-13)21-2/h3-11H,18H2,1-2H3
• InChIKey: OXTPMFURCVPGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444802
• PubChem SID: 164310669
• PubChem CID: 16228238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7070112
• LogD (pH = 7.4): 3.7082396
• Log P: 3.7082553
• Molar Refractivity: 84.642 cm^3
• Polarizability: 33.8456 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.938

Product Information

• Purity: 95%