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

• ChemBase ID: 122296
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(ncc(c1)Cl)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1ncc(c1)Cl
• InChI: InChI=1S/C9H8ClN3/c10-7-5-12-13(6-7)9-3-1-8(11)2-4-9/h1-6H,11H2
• InChIKey: LNOMRSBPRLSTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216649
• PubChem CID: 4913023

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7749225
• LogD (pH = 7.4): 1.8333838
• Log P: 1.8341831
• Molar Refractivity: 53.9249 cm^3
• Polarizability: 20.43289 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true