4-(1H-pyrazol-1-yl)aniline

• ChemBase ID: 53083
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1(n2cccn2)ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C9H9N3/c10-8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H,10H2
• InChIKey: CSFIQHZIFKIQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 4-(pyrazol-1-yl)aniline
• Synonyms: 4-(1H-Pyrazol-1-yl)aniline; 4-Pyrazol-1-yl-phenylamine

Database IDs

• CAS Number: 17635-45-9
• MDL Number: MFCD00626298
• PubChem SID: 162057846
• PubChem CID: 594274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1181222
• LogD (pH = 7.4): 1.2285299
• Log P: 1.2301384
• Molar Refractivity: 49.1201 cm^3
• Polarizability: 18.556684 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C
• Hydrophobicity(logP): 1.378

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%