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

• ChemBase ID: 264655
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1(ncc(c1)N)c1ccccc1
• Canonical SMILES: Nc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C9H9N3/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,10H2
• InChIKey: ZISOEBMQOZOEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-phenylpyrazol-4-amine
• Synonyms: 1-phenyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 1128-53-6
• MDL Number: MFCD00626299
• PubChem SID: 164320565
• PubChem CID: 121021

CALCULATED PROPERTIES

• Log P: 1.2301384
• Molar Refractivity: 49.1201 cm^3
• Polarizability: 18.559658 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2301214
• LogD (pH = 7.4): 1.2301382

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.412

Product Information

• Purity: 95%; 98%