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

• ChemBase ID: 268976
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(c2c(cc(cc2)N)Cl)nccc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)n1cccn1
• InChI: InChI=1S/C9H8ClN3/c10-8-6-7(11)2-3-9(8)13-5-1-4-12-13/h1-6H,11H2
• InChIKey: XXJNXGKJWVBKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 3-chloro-4-(pyrazol-1-yl)aniline
• Synonyms: 3-chloro-4-(1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD08699359
• PubChem SID: 164324886
• PubChem CID: 16772207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8113599
• LogD (pH = 7.4): 1.833888
• Log P: 1.8341831
• Molar Refractivity: 53.9249 cm^3
• Polarizability: 20.41648 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%