3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 254756
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1n(c(cc1c1cc(OC)ccc1)N)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C16H15N3O/c1-20-14-9-5-6-12(10-14)15-11-16(17)19(18-15)13-7-3-2-4-8-13/h2-11H,17H2,1H3
• InChIKey: JOSMETGXYNXIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00114186
• PubChem SID: 164310666
• PubChem CID: 11543518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1935897
• LogD (pH = 7.4): 3.194818
• Log P: 3.1948338
• Molar Refractivity: 79.6008 cm^3
• Polarizability: 32.081894 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.439

Product Information

• Purity: 95%