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

• ChemBase ID: 231033
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: n1n(c(cc1c1ccc(cc1)CCC)N)c1ccccc1
• Canonical SMILES: CCCc1ccc(cc1)c1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C18H19N3/c1-2-6-14-9-11-15(12-10-14)17-13-18(19)21(20-17)16-7-4-3-5-8-16/h3-5,7-13H,2,6,19H2,1H3
• InChIKey: ZMUVXMXIFHDBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(4-propylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-phenyl-5-(4-propylphenyl)pyrazol-3-amine
• Synonyms: 2-Phenyl-5-(4-propyl-phenyl)-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD03964591
• PubChem SID: 164286943
• PubChem CID: 2384354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.753555
• LogD (pH = 7.4): 4.755045
• Log P: 4.755064
• Molar Refractivity: 87.3808 cm^3
• Polarizability: 35.08138 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.067

Product Information

• Purity: 95%