1-(4-chlorophenyl)-1H-pyrazol-4-amine

• ChemBase ID: 814481
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(ncc(c1)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1)N
• InChI: InChI=1S/C9H8ClN3/c10-7-1-3-9(4-2-7)13-6-8(11)5-12-13/h1-6H,11H2
• InChIKey: DORBMMDVOZDCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(4-chlorophenyl)pyrazol-4-amine
• Synonyms: 1-(4-chlorophenyl)-1H-pyrazol-4-amine

Database IDs

• CAS Number: 14044-28-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.834166
• LogD (pH = 7.4): 1.8341829
• Log P: 1.8341831
• Molar Refractivity: 53.9249 cm^3
• Polarizability: 20.392519 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%