4-(1H-pyrazol-5-yl)aniline

• ChemBase ID: 85802
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1c(c2ccc(cc2)N)cc[nH]1
• Canonical SMILES: Nc1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C9H9N3/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,10H2,(H,11,12)
• InChIKey: WGZDTRWVJYXEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-5-yl)aniline; 4-(1H-pyrazol-3-yl)aniline
• IUPAC Traditional name: 4-(2H-pyrazol-3-yl)aniline; 4-(1H-pyrazol-3-yl)aniline
• Synonyms: 3-(4-Aminophenyl)-1H-pyrazole; 4-(1H-Pyrazol-3-yl)aniline; 3-(4-Aminophenyl)pyrazole; 4-(1H-pyrazol-3-yl)aniline; 4-(1H-pyrazol-5-yl)aniline; [4-(1H-Pyrazol-5-yl)phenyl]amine; 3-(4-Aminophenyl)pyrazole

Database IDs

• CAS Number: 89260-45-7
• MDL Number: MFCD09055175; MFCD03094636
• PubChem SID: 162072918
• PubChem CID: 2735399

CALCULATED PROPERTIES

• Acid pKa: 14.945029
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0001304
• LogD (pH = 7.4): 1.015527
• Log P: 1.0157304
• Molar Refractivity: 49.4595 cm^3
• Polarizability: 19.256245 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-115 °C; 99 - 101°C
• Partition Coefficient: 1.751
• Hydrophobicity(logP): 1.282

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C9H9N3

DETAILS

Sigma Aldrich - 732559

Packaging
250 mg in glass bottle