3-(4-butylphenyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 239960
• Molecular Formular: C19H21N3
• Molecular Mass: 291.39014
• Monoisotopic Mass: 291.17354769
• SMILES: n1n(c(cc1c1ccc(cc1)CCCC)N)c1ccccc1
• Canonical SMILES: CCCCc1ccc(cc1)c1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C19H21N3/c1-2-3-7-15-10-12-16(13-11-15)18-14-19(20)22(21-18)17-8-5-4-6-9-17/h4-6,8-14H,2-3,7,20H2,1H3
• InChIKey: AIFFAHUZAKKYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-butylphenyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-butylphenyl)-2-phenylpyrazol-3-amine
• Synonyms: 3-(4-butylphenyl)-1-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06358650
• PubChem SID: 164295870
• PubChem CID: 2517666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.198124
• LogD (pH = 7.4): 5.1996136
• Log P: 5.1996326
• Molar Refractivity: 91.9818 cm^3
• Polarizability: 36.9281 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.596

Product Information

• Purity: 95%