1-benzyl-3-(3-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 254542
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: n1(nc(cc1N)c1cc(ccc1)C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(c1)c1cc(n(n1)Cc1ccccc1)N
• InChI: InChI=1S/C17H17N3/c1-13-6-5-9-15(10-13)16-11-17(18)20(19-16)12-14-7-3-2-4-8-14/h2-11H,12,18H2,1H3
• InChIKey: FQJWRPXVOSEAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442328
• PubChem SID: 164310452
• PubChem CID: 16769168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9294581
• LogD (pH = 7.4): 3.9324033
• Log P: 3.9324412
• Molar Refractivity: 93.3331 cm^3
• Polarizability: 32.431107 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.837

Product Information

• Purity: 95%