1-benzyl-3-(2-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 254533
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: n1n(c(cc1c1c(C)cccc1)N)Cc1ccccc1
• Canonical SMILES: Cc1ccccc1c1nn(c(c1)N)Cc1ccccc1
• InChI: InChI=1S/C17H17N3/c1-13-7-5-6-10-15(13)16-11-17(18)20(19-16)12-14-8-3-2-4-9-14/h2-11H,12,18H2,1H3
• InChIKey: ZKUGNSDBMVOEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443505
• PubChem SID: 164310443
• PubChem CID: 16770210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9294071
• LogD (pH = 7.4): 3.9324028
• Log P: 3.9324412
• Molar Refractivity: 93.3331 cm^3
• Polarizability: 32.430996 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.537

Product Information

• Purity: 95%