1-phenyl-1H-pyrazol-3-amine

• ChemBase ID: 71804
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1n(ccc1N)c1ccccc1
• Canonical SMILES: Nc1ccn(n1)c1ccccc1
• InChI: InChI=1S/C9H9N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H2,10,11)
• InChIKey: BQQFSUKXGGGGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-phenylpyrazol-3-amine
• Synonyms: 1-Phenyl-1H-pyrazol-3-amine; 1-Phenyl-1H-pyrazol-3-ylamine

Database IDs

• CAS Number: 1128-56-9
• MDL Number: MFCD00100520
• PubChem SID: 162037178
• PubChem CID: 594320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8221225
• LogD (pH = 7.4): 1.8245647
• Log P: 1.8245959
• Molar Refractivity: 49.4336 cm^3
• Polarizability: 18.551538 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Partition Coefficient: 1.27
• Hydrophobicity(logP): 1.412

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 93%; 95%