4-(3-chlorophenyl)-1H-pyrazole

• ChemBase ID: 814643
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: [nH]1ncc(c1)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C9H7ClN2/c10-9-3-1-2-7(4-9)8-5-11-12-6-8/h1-6H,(H,11,12)
• InChIKey: FCGSNXWYYALGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-1H-pyrazole
• IUPAC Traditional name: 4-(3-chlorophenyl)-1H-pyrazole
• Synonyms: 4-(3-chlorophenyl)-1H-pyrazole

Database IDs

• CAS Number: 1196152-63-2

CALCULATED PROPERTIES

• Acid pKa: 14.550037
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5286171
• LogD (pH = 7.4): 2.5286987
• Log P: 2.5286999
• Molar Refractivity: 49.6864 cm^3
• Polarizability: 19.954403 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%