3-(1H-pyrazol-1-yl)aniline

• ChemBase ID: 30615
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1(nccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C9H9N3/c10-8-3-1-4-9(7-8)12-6-2-5-11-12/h1-7H,10H2
• InChIKey: GDTZRPGWZFOSSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 3-(pyrazol-1-yl)aniline
• Synonyms: 3-Pyrazol-1-yl-phenylamine; 3-(1H-Pyrazol-1-yl)phenylamine; 1-(3-Aminophenyl)-1H-pyrazole; 3-(1H-Pyrazol-1-yl)aniline

Database IDs

• CAS Number: 184097-88-9
• MDL Number: MFCD08059554
• PubChem SID: 160993922
• PubChem CID: 21669713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.193671
• LogD (pH = 7.4): 1.2296596
• Log P: 1.2301384
• Molar Refractivity: 49.1201 cm^3
• Polarizability: 18.562077 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Safety Information

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

Product Information

• Purity: 95%