5-chloro-2-(1H-pyrazol-1-yl)aniline

• ChemBase ID: 259897
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(c2c(cc(cc2)Cl)N)nccc1
• Canonical SMILES: Clc1ccc(c(c1)N)n1cccn1
• InChI: InChI=1S/C9H8ClN3/c10-7-2-3-9(8(11)6-7)13-5-1-4-12-13/h1-6H,11H2
• InChIKey: WNBYMUJXCDBWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 5-chloro-2-(pyrazol-1-yl)aniline
• Synonyms: 5-chloro-2-(1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD08696902
• PubChem SID: 164315807
• PubChem CID: 16777183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8319713
• LogD (pH = 7.4): 1.8341551
• Log P: 1.8341831
• Molar Refractivity: 53.9249 cm^3
• Polarizability: 20.395712 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%