5-phenyl-1H-pyrazol-4-amine

• ChemBase ID: 240958
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1(c(c[nH]n1)N)c1ccccc1
• Canonical SMILES: Nc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C9H9N3/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)
• InChIKey: YLYPTGYHGCWJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-pyrazol-4-amine; 3-phenyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 3-phenyl-2H-pyrazol-4-amine; 3-phenyl-1H-pyrazol-4-amine
• Synonyms: 5-phenyl-1H-pyrazol-4-amine; 3-phenyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 91857-86-2
• MDL Number: MFCD01693716
• PubChem SID: 164296868
• PubChem CID: 12327105

CALCULATED PROPERTIES

• Acid pKa: 18.208927
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0156904
• LogD (pH = 7.4): 1.0157298
• Log P: 1.0157304
• Molar Refractivity: 49.4595 cm^3
• Polarizability: 19.250994 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.962

Product Information

• Purity: 95%