1-phenyl-3-propyl-1H-pyrazol-5-amine

• ChemBase ID: 811061
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: Nc1n(nc(c1)CCC)c1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C12H15N3/c1-2-6-10-9-12(13)15(14-10)11-7-4-3-5-8-11/h3-5,7-9H,2,6,13H2,1H3
• InChIKey: FQRXJKWGQLGYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-propyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-phenyl-5-propylpyrazol-3-amine
• Synonyms: 2-PHENYL-5-PROPYL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 1017781-36-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5870855
• LogD (pH = 7.4): 2.5957918
• Log P: 2.595904
• Molar Refractivity: 62.1928 cm^3
• Polarizability: 24.011782 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%